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3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate ID: API-29012
CAS:103094-30-0
Supplier:APIchem

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SMILES:C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OCC)COCC(OCC)OCC)C)C(=O)OC	ChemMol.com
FORMULA: C24H32ClNO7
MASS: 481.9664
EXACT MASS: 481.1867300
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2885     0.0000 
   C   3    0.7391     0.7458     0.0000 
   C   4    1.4792     0.7426     1.2822     0.0000 
   C   5    0.7468     1.4910     1.2875     1.2813     0.0000 
   N   6    1.2822     1.2875     1.4807     0.7391     0.7375     0.0000 
   C   7    0.7458     1.9715     1.2885     2.2250     1.2894     1.9619 
   C   8    1.9638     0.7391     1.2885     1.2875     2.2301     1.9637 
   C   9    1.2875     1.2894     0.7468     1.9646     1.9709     2.2275 
   C  10    1.9596     1.4771     1.2833     2.2197     2.5708     2.6688 
   O  11    2.2342     1.2875     1.4951     1.9678     2.6865     2.5750 
   O  12    1.2935     2.5820     1.9673     2.6800     1.4958     2.2333 
   C  13    2.2250     1.2864     1.9646     0.7458     1.9609     1.2843 
   C  14    3.7167     2.6801     3.4078     2.2375     3.4067     2.6851 
   O  15    1.2915     2.2333     1.4875     2.6770     1.9736     2.5737 
   O  16    2.5728     1.2843     1.9687     1.4879     2.6789     2.2270 
   C  17    1.2875     2.2342     1.9637     1.9638     0.7432     1.2885 
   O  18    2.6760     1.9646     2.5716     1.2894     2.2250     1.4875 
  Cl  19    2.6683     1.9547     1.9588     2.6700     3.2320     3.2270 
   O  20    4.4625     3.4093     4.1432     2.9833     4.1408     3.4133 
   O  21    3.5996     2.4138     3.1595     2.1705     3.4370     2.7727 
   C  22    1.4829     1.9659     1.2859     2.5681     2.2296     2.6726 
   C  23    3.4012     2.5722     3.2367     1.9686     2.9667     2.2292 
   C  24    2.5667     2.2203     1.9612     2.9629     3.2353     3.3946 
   C  25    3.2359     1.9610     2.5748     2.2305     3.4040     2.9696 
   C  26    5.0168     3.8765     4.6219     3.5492     4.7629     4.0504 
   C  27    4.1275     2.8722     3.6005     2.7748     4.0560     3.4313 
   C  28    1.9686     2.9750     2.2292     3.4012     2.5794     3.2367 
   C  29    2.2203     2.5675     1.9592     3.2276     2.9671     3.3929 
   C  30    5.7548     4.6180     5.3634     4.2839     5.4843     4.7649 
   C  31    3.8628     2.5743     3.2450     2.6845     3.9338     3.4059 
   C  32    4.8621     3.6090     4.3364     3.4920     4.7710     4.1270 
   C  33    2.6740     2.6726     2.2255     3.3964     3.4038     3.7062 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5769     0.0000 
   C   9    1.4910     1.4875     0.0000 
   C  10    2.2305     1.2801     0.7396     0.0000 
   O  11    2.6906     0.7426     1.2956     0.7459     0.0000 
   O  12    0.7396     3.2425     2.2305     2.9701     3.4148     0.0000 
   C  13    2.9708     1.4879     2.5757     2.6726     2.2305     3.4084 
   C  14    4.4626     2.5753     3.9358     3.8554     3.2359     4.8827 
   O  15    0.7504     2.6800     1.2864     1.9646     2.5820     1.2875 
   O  16    3.2428     0.7458     2.2333     1.9632     1.2864     3.8663 
   C  17    1.4807     2.9733     2.5750     3.2334     3.4115     1.2915 
   O  18    3.4037     2.2275     3.2392     3.3960     2.9701     3.7208 
  Cl  19    2.9675     1.4792     1.4766     0.7370     0.7368     3.7071 
   O  20    5.2084     3.2443     4.6479     4.5185     3.8616     5.6225 
   O  21    4.3340     2.1217     3.5771     3.3771     2.6982     4.8450 
   C  22    1.2875     2.2292     0.7417     1.2900     1.9754     1.9604 
   C  23    4.1350     2.6785     3.8616     3.9237     3.4027     4.4625 
   C  24    2.6785     1.9592     1.2792     0.7432     1.2853     3.3997 
   C  25    3.8633     1.2864     2.6800     2.2250     1.4792     4.5228 
   C  26    5.7596     3.5876     5.0512     4.8234     4.1187     6.2227 
   C  27    4.8394     2.4139     3.9010     3.5676     2.8356     5.4045 
   C  28    1.2900     3.4051     1.9648     2.5743     3.2466     1.4822 
   C  29    1.9612     2.6741     1.2781     1.4875     2.2334     2.5625 
   C  30    6.4983     4.3157     5.7858     5.5380     4.8231     6.9522 
   C  31    4.5270     1.9713     3.4125     2.9750     2.2292     5.1563 
   C  32    5.5758     3.1367     4.6207     4.2530     3.5118     6.1361 
   C  33    2.5750     2.5681     1.4787     1.2879     1.9659     3.2338 

              C  13      C  14      O  15      O  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4918     0.0000 
   O  15    3.4060     4.8777     0.0000 
   O  16    1.2875     1.9623     3.4084     0.0000 
   C  17    2.5728     3.9389     2.2311     3.4063     0.0000 
   O  18    0.7396     1.2921     3.9332     1.9612     2.6810     0.0000 
  Cl  19    2.9671     3.9278     2.6699     1.9655     3.9226     3.7067 
   O  20    2.2375     0.7458     5.6182     2.5753     4.6492     1.9727 
   O  21    1.4885     0.7378     4.6466     1.4165     4.0611     1.6468 
   C  22    3.2367     4.6417     0.7375     2.9750     2.6740     3.8575 
   C  23    1.2859     0.7504     4.6411     2.2255     3.4051     0.7417 
   C  24    3.3991     4.5142     2.2233     2.5716     3.8542     4.1283 
   C  25    1.9678     2.2260     3.9321     0.7426     4.1373     2.5708 
   C  26    2.8143     1.3750     6.1091     2.8625     5.3124     2.6610 
   C  27    2.1580     1.3695     5.0659     1.6688     4.7153     2.3878 
   C  28    4.1363     5.6136     0.7417     4.1395     2.6785     4.6399 
   C  29    3.8538     5.1972     1.2750     3.4037     3.3946     4.5107 
   C  30    3.5452     2.0799     6.8507     3.5836     6.0141     3.3425 
   C  31    2.2326     1.9571     4.6468     1.2900     4.6441     2.6757 
   C  32    2.8441     1.7825     5.7986     2.3946     5.4149     2.9729 
   C  33    3.9265     5.1433     1.9604     3.2367     3.9265     4.6328 

             Cl  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Cl  19    0.0000 
   O  20    4.5211     0.0000 
   O  21    3.3456     1.1775     0.0000 
   C  22    1.9610     5.3632     4.3102     0.0000 
   C  23    4.1310     1.2956     1.3748     4.5166     0.0000 
   C  24    0.7375     5.1469     3.9825     1.4859     4.6328     0.0000 
   C  25    1.9659     2.6813     1.5268     3.4059     2.6780     2.6751 
   C  26    4.7153     0.7425     1.4745     5.7847     2.0222     5.3906 
   C  27    3.3796     1.4734     0.7426     4.6427     2.0823     4.0780 
   C  28    3.2309     6.3554     5.3883     1.2843     5.3571     2.6758 
   C  29    1.9609     5.8977     4.7952     0.7375     5.1397     1.2885 
   C  30    5.3945     1.3712     2.2122     6.5210     2.6610     6.0844 
   C  31    2.6872     2.2239     1.2221     4.1443     2.5708     3.4086 
   C  32    4.0030     1.5523     1.3635     5.3617     2.5329     4.7205 
   C  33    1.4792     5.8028     4.6532     1.2875     5.1944     0.7417 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.7727     0.0000 
   C  27    1.4165     1.3767     0.0000 
   C  28    4.6400     6.8507     5.8013     0.0000 
   C  29    3.7126     6.2611     5.0417     1.4787     0.0000 
   C  30    3.4340     0.7417     2.0176     7.5923     6.9866     0.0000 
   C  31    0.7500     2.1580     0.7867     5.3641     4.4625     2.7656 
   C  32    2.0471     1.0904     0.7368     6.5325     5.7359     1.5191 
   C  33    3.4004     6.0844     4.7922     2.2270     0.7483     6.7883 

              C  31      C  32      C  33
              ---------------------------------
   C  31    0.0000 
   C  32    1.3170     0.0000 
   C  33    4.1398     5.4476     0.0000 



ATOMIC CHARGES
   C   1    0.0726069979
   C   2    0.0750121832
   C   3    0.0822406168
   C   4    0.0803714804
   C   5    0.0510904195
   N   6   -0.2187531219
   C   7    0.3388686599
   C   8    0.3388324015
   C   9   -0.0032488755
   C  10    0.0543117944
   O  11   -0.2451918797
   O  12   -0.2451913858
   C  13    0.1850124302
   C  14    0.2660186780
   O  15   -0.4415084767
   O  16   -0.4456132338
   C  17    0.0491155909
   O  18   -0.3422351825
  Cl  19   -0.0825521725
   O  20   -0.3286492225
   O  21   -0.3286492225
   C  22   -0.0027929118
   C  23    0.2036993556
   C  24    0.0110958974
   C  25    0.2088842858
   C  26    0.1449601178
   C  27    0.1449601178
   C  28    0.2559409213
   C  29   -0.0002490384
   C  30    0.0347425106
   C  31    0.0512818423
   C  32    0.0347425106
   C  33    0.0008459118


BOND ANGLES
   3    1    5   C3   C2   C2    120.111
   3    1    7   C3   C2   C2    120.383
   5    1    7   C2   C2   C2    119.505
   3    2    8   C3   C2   C2    120.383
   3    2    4   C3   C2   C2    118.951
   4    2    8   C2   C2   C2    120.665
   1    3    2   C2   C3   C2    120.383
   2    3    9   C2   C3  Car    119.505
   1    3    9   C2   C3  Car    120.111
   6    4   13  Npl   C2   C3    119.746
   2    4    6   C2   C2  Npl    120.665
   2    4   13   C2   C2   C3    119.589
   1    5    6   C2   C2  Npl    119.498
   1    5   17   C2   C2   C3    119.556
   6    5   17  Npl   C2   C3    120.946
   4    6    5   C2  Npl   C2    120.391
   1    7   12   C2   C2   O2    121.103
   1    7   15   C2   C2   O3    119.344
  12    7   15   O2   C2   O3    119.553
   2    8   11   C2   C2   O2    120.665
   2    8   16   C2   C2   O3    119.746
  11    8   16   O2   C2   O3    119.589
   3    9   10   C3  Car  Car    119.392
   3    9   22   C3  Car  Car    119.502
  10    9   22  Car  Car  Car    121.107
   9   10   19  Car  Car   Cl    178.997
   9   10   24  Car  Car  Car    119.233
  19   10   24   Cl  Car  Car     59.764
   4   13   18   C2   C3   O3    120.466
  20   14   23   O3   C3   C3    119.982
  21   14   23   O3   C3   C3    134.959
  20   14   21   O3   C3   O3    105.059
   7   15   28   C2   O3   C3    119.657
   8   16   25   C2   O3   C3    119.589
  13   18   23   C3   O3   C3    120.466
  14   20   26   C3   O3   C3    135.000
  14   21   27   C3   O3   C3    135.352
   9   22   29  Car  Car  Car    119.543
  14   23   18   C3   C3   O3    119.982
  10   24   33  Car  Car  Car    120.301
  16   25   31   O3   C3   C3    119.589
  20   26   30   O3   C3   C3    135.000
  21   27   32   O3   C3   C3    134.332
  22   29   33  Car  Car  Car    120.113
  24   33   29  Car  Car  Car    119.703


TORSION ANGLES
   8    2    3    1    179.974
   8    2    3    9      0.026
   4    2    3    1      0.026
   4    2    3    9    179.974
   2    3    1    5      0.026
   2    3    1    7    179.974
   9    3    1    5    179.974
   9    3    1    7      0.026
  13    4    6    5    179.974
   2    4    6    5      0.026
   6    5    1    3      0.026
   6    5    1    7    179.974
  17    5    1    3    179.974
  17    5    1    7      0.026
   4    6    5    1      0.026
   4    6    5   17    179.974
  12    7    1    3    179.974
  12    7    1    5      0.026
  15    7    1    3      0.026
  15    7    1    5    179.974
  11    8    2    3      0.026
  11    8    2    4    179.974
  16    8    2    3    179.974
  16    8    2    4      0.026
  10    9    3    2      0.026
  10    9    3    1    179.974
  22    9    3    2    179.974
  22    9    3    1      0.026
  19   10    9    3    179.974
  19   10    9   22      0.026
  24   10    9    3    179.974
  24   10    9   22      0.026
  18   13    4    6      0.026
  18   13    4    2    179.974
  20   14   23   18    179.974
  21   14   23   18      0.026
  28   15    7    1    179.974
  28   15    7   12      0.026
  25   16    8    2    179.974
  25   16    8   11      0.026
  23   18   13    4    179.974
  26   20   14   23    179.974
  26   20   14   21      0.026
  27   21   14   23    179.974
  27   21   14   20      0.026
  29   22    9    3    179.974
  29   22    9   10      0.026
  14   23   18   13      0.026
  33   24   10    9      0.026
  33   24   10   19    179.974
  31   25   16    8    179.974
  30   26   20   14    179.974
  32   27   21   14      0.026
  33   29   22    9      0.026
  24   33   29   22      0.026
   6    4    2    3      0.026
   6    4    2    8    179.974
  13    4    2    3    179.974
  13    4    2    8      0.026
  29   33   24   10      0.026


CHIRAL ATOMS
  29   33   24   10      0.026