1707330
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255
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5.7195
3.9595
7.1753
2.866
4.5981
5.6808
3.732
2.866
6.0875
4.5981
4.7026
6.1808
7.082
5.5116
3.732
7.6698
7.4888
2.866
4.5981
3.732
8.6643
8.4833
2.866
4.5981
9.071
3.732
2.866
2
3.732
2.866
2
3.732
6.1307
5.4859
3.1951
7.4176
7.1243
2.3291
5.135
2.3291
5.135
9.0287
8.7354
9.6877
1.4631
4.269
1.4631
4.269
2.3291
3.403
1.6508
4.6994
3.2676
-1.9643
-1.9643
4.2381
2.5357
-5.9643
5.1517
3.0357
4.0302
3.3721
5.2562
2.629
1.5357
4.4472
6.1698
1.0357
1.0357
-0.4643
4.5517
6.2743
0.0357
0.0357
5.4653
-1.4643
-2.9643
-3.4643
-3.4643
-4.9643
-4.4643
-4.4643
5.7702
5.3017
2.8457
3.8808
6.6714
1.3457
1.3457
-0.2743
-0.2743
4.0501
6.8407
5.5301
-3.1543
-3.1543
-4.7743
-4.7743
-6.2743
-6.2743
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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
748
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000400000000000000000000000001000000003060C0000000000000015000001E02100000000C0EC1980430CE83C00400880225D258008208002522000888018E6CC84C6632C4B5BBD63B28E4D631C8E9C7B8D9239E08400000000000001080000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-aminophenyl) 4-[(1-benzyl-4-chloro-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-2,5-dioxo-1-(phenylmethyl)-3-pyrrolyl]amino]benzoic acid (4-aminophenyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-aminophenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-aminophenyl) 4-[[4-chloranyl-2,5-bis(oxidanylidene)-1-(phenylmethyl)pyrrol-3-yl]amino]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(1-benzyl-4-chloro-2,5-diketo-3-pyrrolin-3-yl)amino]benzoic acid (4-aminophenyl) ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H18ClN3O4/c25-20-21(23(30)28(22(20)29)14-15-4-2-1-3-5-15)27-18-10-6-16(7-11-18)24(31)32-19-12-8-17(26)9-13-19/h1-13,27H,14,26H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XDUQXGVODQRKLQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.098584
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H18ClN3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.87042
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CN2C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CN2C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.098584
32
0
0
0
0
0
0
0
1
5