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5-(4-Chloro-phenyl)-1-(2,4-dichloro
5-(4-Chloro-phenyl)-1-(2,4-dichloro
ID: BP-12179
Supplier:BroadPharm

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SMILES:c1(c(nn(c1c1ccc(cc1)Cl)c1c(cc(cc1)Cl)Cl)C(=O)OCC)C(=O)OCC	
FORMULA: C21H17Cl3N2O4
MASS: 467.7297
EXACT MASS: 466.0253901
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6008     0.0000 
   N   3    0.9708     0.9692     0.0000 
   N   4    0.9726     0.6000     0.5995     0.0000 
   C   5    0.6026     0.9724     0.5992     0.9724     0.0000 
   C   6    1.5526     1.5500     0.5996     1.0665     1.0680     0.0000 
   C   7    0.5969     1.0695     1.5489     1.5521     1.0673     2.1084 
   C   8    1.0673     0.5993     1.5509     1.0697     1.5529     2.1095 
   C   9    1.9993     1.8345     1.0395     1.2512     1.6050     0.5989 
   C  10    1.0678     1.5501     1.0659     1.5501     0.5958     1.3035 
   C  11    1.8363     1.9970     1.0385     1.6040     1.2506     0.6007 
   C  12    2.5585     2.4319     1.5878     1.8518     2.1060     1.0386 
   O  13    1.0357     1.6040     1.8325     1.9970     1.2506     2.3094 
   O  14    1.2509     1.0391     1.9969     1.6061     1.8368     2.5865 
   C  15    1.2504     1.8341     1.6033     1.9973     1.0362     1.9022 
   C  16    1.6060     1.9973     1.2506     1.8341     1.0362     1.1926 
   C  17    2.7399     2.7376     1.7999     2.2045     2.2049     1.2003 
  Cl  18    2.0270     1.6906     1.1980     1.0992     1.7952     1.0343 
   C  19    2.4341     2.5575     1.5884     2.1073     1.8513     1.0415 
   O  20    1.0354     1.2512     1.9951     1.8345     1.6050     2.5853 
   O  21    1.6062     1.0391     1.8353     1.2528     2.0005     2.3096 
   C  22    2.2046     2.7373     2.2037     2.7373     1.7958     2.2314 
   C  23    1.8503     2.4308     2.1049     2.5562     1.5839     2.2931 
   C  24    2.1069     2.5562     1.8504     2.4308     1.5839     1.7500 
  Cl  25    3.3336     3.3319     2.3968     2.7904     2.7895     1.7972 
  Cl  26    2.7929     3.3343     2.7921     3.3343     2.3958     2.7748 
   C  27    2.1055     1.5856     2.4310     1.8518     2.5580     2.9081 
   C  28    1.5836     1.8518     2.5543     2.4319     2.1060     3.1322 
   C  29    2.6377     2.0780     2.8207     2.2222     3.0360     3.2287 
   C  30    2.0749     2.2210     3.0311     2.8201     2.6370     3.6237 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3045     0.0000 
   C   9    2.5860     2.3113     0.0000 
   C  10    1.3011     2.1083     1.9003     0.0000 
   C  11    2.3083     2.5869     1.0383     1.1927     0.0000 
   C  12    3.1325     2.9114     0.6008     2.2906     1.1979     0.0000 
   O  13    0.5965     1.8990     2.8554     1.1927     2.3584     3.3470 
   O  14    1.1953     0.5991     2.8571     2.3093     3.0012     3.4575 
   C  15    1.1889     2.3081     2.4970     0.6010     1.7662     2.8901 
   C  16    1.8999     2.5865     1.7635     0.6010     0.8143     2.0097 
   C  17    3.2706     3.2725     1.0385     2.2312     1.0394     0.5966 
  Cl  18    2.6222     2.0451     0.5965     2.2256     1.5830     1.0384 
   C  19    2.9082     3.1353     1.2013     1.7500     0.6008     1.0383 
   O  20    0.6018     1.1903     3.0000     1.9003     2.8554     3.5757 
   O  21    1.9046     0.6025     2.3594     2.5866     2.8567     2.9371 
   C  22    2.2277     3.2703     2.8020     1.2000     1.8146     3.0062 
   C  23    1.7460     2.9073     2.8905     1.0398     2.0136     3.2012 
   C  24    2.2901     3.1329     2.2869     1.0398     1.2642     2.4360 
  Cl  25    3.8567     3.8599     1.5851     2.7703     1.5836     1.0357 
  Cl  26    2.7709     3.8600     3.3244     1.8000     2.3039     3.4659 
   C  27    2.2936     1.0390     2.9358     3.1317     3.4554     3.5020 
   C  28    1.0394     1.7485     3.5757     2.2906     3.3470     4.1416 
   C  29    2.8757     1.5893     3.1508     3.6245     3.8069     3.6740 
   C  30    1.5888     1.9633     4.0225     2.8718     3.8871     4.6053 

              O  13      O  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.7639     0.0000 
   C  15    0.8143     2.3573     0.0000 
   C  16    1.7662     2.8567     1.0416     0.0000 
   C  17    3.3819     3.7767     2.8043     1.8138     0.0000 
  Cl  18    2.9986     2.6320     2.7922     2.2208     1.5835     0.0000 
   C  19    2.9352     3.5781     2.2895     1.2633     0.6017     1.7978 
   O  20    1.0383     0.8143     1.7635     2.4970     3.7753     2.9336 
   O  21    2.4970     1.0410     2.8564     3.0016     3.3823     1.9562 
   C  22    1.8146     3.3812     1.0398     1.0398     2.7144     3.2547 
   C  23    1.2642     2.9338     0.6000     1.2021     3.0098     3.2583 
   C  24    2.0136     3.3483     1.2021     0.6000     2.1177     2.7843 
  Cl  25    3.9418     4.3709     3.3224     2.2986     0.5969     2.0741 
  Cl  26    2.3039     3.9450     1.5878     1.5878     3.1053     3.8070 
   C  27    2.8885     1.1993     3.3462     3.5757     3.9661     2.4953 
   C  28    1.1979     1.2650     2.0097     2.8901     4.3063     3.5310 
   C  29    3.4721     1.8018     3.8875     4.0236     4.1886     2.6372 
   C  30    1.7997     1.3843     2.6110     3.4727     4.8149     3.9089 

              C  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    3.4559     0.0000 
   O  21    3.3503     1.7655     0.0000 
   C  22    2.1172     2.8020     3.7763     0.0000 
   C  23    2.4396     2.2869     3.4560     0.6010     0.0000 
   C  24    1.5186     2.8905     3.5770     0.6010     1.0416     0.0000 
  Cl  25    1.0354     4.3689     3.9443     3.1008     3.4653     2.5007 
  Cl  26    2.5045     3.3244     4.3733     0.6000     1.0398     1.0398 
   C  27    3.9484     2.0109     0.5992     4.3056     3.9449     4.1413 
   C  28    3.9463     0.6008     2.2901     3.0062     2.4360     3.2012 
   C  29    4.2506     2.6129     1.0390     4.8153     4.4875     4.6059 
   C  30    4.4879     1.0395     2.4117     3.6066     3.0327     3.8000 

             Cl  25     Cl  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
  Cl  25    0.0000 
  Cl  26    3.4154     0.0000 
   C  27    4.5200     4.8972     0.0000 
   C  28    4.8944     3.4659     2.4389     0.0000 
   C  29    4.7087     5.4122     0.6024     3.0362     0.0000 
   C  30    5.4084     4.0580     2.4111     0.6018     2.9763     0.0000 




ATOMIC CHARGES
   C   1    0.1189302319
   C   2    0.1841885272
   N   3   -0.2284326612
   N   4   -0.1582413567
   C   5    0.0907261375
   C   6    0.0933466518
   C   7    0.3444452628
   C   8    0.3611332236
   C   9    0.0761300368
   C  10    0.0180165693
   C  11    0.0208741305
   C  12    0.0243056880
   O  13   -0.2447804875
   O  14   -0.2431179254
   C  15    0.0023652728
   C  16    0.0023652728
   C  17    0.0586095795
  Cl  18   -0.0806463268
   C  19    0.0129936930
   O  20   -0.4453622532
   O  21   -0.4443515536
   C  22    0.0576728214
   C  23    0.0114426606
   C  24    0.0114426606
  Cl  25   -0.0822157591
  Cl  26   -0.0822444514
   C  27    0.2089445992
   C  28    0.2088950849
   C  29    0.0512826849
   C  30    0.0512819860


BOND ANGLES
   2    1    5  Car  Car  Car    107.816
   2    1    7  Car  Car   C2    126.492
   5    1    7  Car  Car   C2    125.692
   1    2    4  Car  Car  Nar    108.185
   1    2    8  Car  Car   C2    125.584
   4    2    8  Nar  Car   C2    126.231
   5    3    6  Car  Nar  Car    125.963
   4    3    5  Nar  Nar  Car    108.434
   4    3    6  Nar  Nar  Car    125.604
   2    4    3  Car  Nar  Nar    107.803
   1    5    3  Car  Car  Nar    107.762
   3    5   10  Nar  Car  Car    126.237
   1    5   10  Car  Car  Car    126.001
   3    6    9  Nar  Car  Car    120.299
   3    6   11  Nar  Car  Car    119.812
   9    6   11  Car  Car  Car    119.889
   1    7   13  Car   C2   O2    120.403
   1    7   20  Car   C2   O3    119.494
  13    7   20   O2   C2   O3    120.103
   2    8   14  Car   C2   O2    120.243
   2    8   21  Car   C2   O3    119.680
  14    8   21   O2   C2   O3    120.077
   6    9   12  Car  Car  Car    119.915
   6    9   18  Car  Car   Cl    119.805
  12    9   18  Car  Car   Cl    120.280
   5   10   15  Car  Car  Car    119.944
   5   10   16  Car  Car  Car    119.944
  15   10   16  Car  Car  Car    120.113
   6   11   19  Car  Car  Car    120.196
   9   12   17  Car  Car  Car    120.278
  10   15   23  Car  Car  Car    119.944
  10   16   24  Car  Car  Car    119.944
  12   17   25  Car  Car   Cl    120.401
  12   17   19  Car  Car  Car    120.098
  19   17   25  Car  Car   Cl    119.501
  11   19   17  Car  Car  Car    119.624
   7   20   28   C2   O3   C3    119.617
   8   21   27   C2   O3   C3    119.674
  23   22   26  Car  Car   Cl    119.944
  23   22   24  Car  Car  Car    120.113
  24   22   26  Car  Car   Cl    119.944
  15   23   22  Car  Car  Car    119.944
  16   24   22  Car  Car  Car    119.944
  21   27   29   O3   C3   C3    119.683
  20   28   30   O3   C3   C3    119.631


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