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3.5103
2.866
6.3582
2.838
6.3301
4.6467
3.0644
4.5981
5.6859
4.5981
5.0981
5.4071
3.7891
4.0981
3.732
5.4641
5.2791
5.4641
3.732
4.5981
5.8669
4.2846
4.4656
4.421
5.4602
3.8779
3.4265
4.24
4.8278
2.8387
4.0589
3.2454
5.0088
3.0198
2
6.3301
6.3025
6.001
3.1951
4.5981
6.4835
3.9202
5.8246
3.2613
5.4444
2.2221
2.881
5.5104
5.3732
4.5072
3.5862
2.7676
2.4534
1.69
1.4631
2.31
5.7101
6.3301
6.9501
-0.8848
-4.2326
-2.9538
-2.9538
-6.2326
3.5784
2.8739
-3.2326
-0.8848
-4.2326
-1.6938
-2.6448
-2.6448
-1.6938
-4.7326
-4.7326
0.0288
-5.7326
-5.7326
-6.2326
0.8378
0.1333
1.8559
6.2146
1.7514
1.0469
6.3191
4.492
5.301
5.5101
2.7694
4.5965
7.0236
7.2326
-4.7326
-7.2326
-0.9496
-4.4226
-6.0426
-6.8526
0.773
-0.3683
2.2529
1.1117
5.2362
5.5749
4.0949
6.6591
7.5252
7.388
7.4848
7.799
6.9804
-4.1957
-5.0426
-5.2696
-7.2326
-7.8526
-7.2326
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
870
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000400000000000000000000000001000000003060C0000000000000015000001E02100000000C0E81980232CE83C00400880225D25800820800252200088801876CC84E6632C4B5BBD73B28E6D439D8E9C7D8D9B39EA9000102001010005200020400202000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dimethylphenyl) 4-[[4-chloro-1-(2,5-dimethoxyphenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[4-chloro-1-(2,5-dimethoxyphenyl)-2,5-dioxo-3-pyrrolyl]amino]benzoic acid (3,4-dimethylphenyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dimethylphenyl) 4-[[4-chloro-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dimethylphenyl) 4-[[4-chloranyl-1-(2,5-dimethoxyphenyl)-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[[4-chloro-1-(2,5-dimethoxyphenyl)-2,5-diketo-3-pyrrolin-3-yl]amino]benzoic acid (3,4-dimethylphenyl) ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H23ClN2O6/c1-15-5-10-20(13-16(15)2)36-27(33)17-6-8-18(9-7-17)29-24-23(28)25(31)30(26(24)32)21-14-19(34-3)11-12-22(21)35-4/h5-14,29H,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GDNNEAQNGIJDBF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.124464
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H23ClN2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.93432
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)NC3=C(C(=O)N(C3=O)C4=C(C=CC(=C4)OC)OC)Cl)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)NC3=C(C(=O)N(C3=O)C4=C(C=CC(=C4)OC)OC)Cl)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
94.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.124464
36
0
0
0
0
0
0
0
1
5