2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid

C31H24N2O6 — CID 70119233

IUPAC2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C31H24N2O6/c1-20(34)33(26-16-12-24(13-17-26)30(36)37)25-14-10-23(11-15-25)29(35)32-28-18-9-22(19-27(28)31(38)39)8-7-21-5-3-2-4-6-21/h2-19H,1H3,(H,32,35)(H,36,37)(H,38,39)
InChIKeyBWCDHVOTUOYKCP-UHFFFAOYSA-N
MW520.54 g/mol
LogP6.19
Rot. Bonds8

About 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid

2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid (PubChem CID 70119233) has the molecular formula C31H24N2O6 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
PubChem CID70119233
Molecular FormulaC31H24N2O6
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C31H24N2O6/c1-20(34)33(26-16-12-24(13-17-26)30(36)37)25-14-10-23(11-15-25)29(35)32-28-18-9-22(19-27(28)31(38)39)8-7-21-5-3-2-4-6-21/h2-19H,1H3,(H,32,35)(H,36,37)(H,38,39)
InChIKeyBWCDHVOTUOYKCP-UHFFFAOYSA-N
XLogP6.19
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405731
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
CID 10119584
2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid
CID 91523326
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
4-(N-acetylanilino)benzoic acid
CID 138332806
5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 70119682
N-acetyl-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 6366857
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175255475
methyl 2-[[4-[(4-methoxycarbonylbenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzoate
CID 10281682
2-benzamido-4-[(E)-2-(3,5-dichlorophenyl)ethenyl]benzoic acid
CID 69093707

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The IUPAC name of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid (CID 70119233) is 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid is CC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(C=Cc3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
The InChIKey is BWCDHVOTUOYKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6/c1-20(34)33(26-16-12-24(13-17-26)30(36)37)25-14-10-23(11-15-25)29(35)32-28-18-9-22(19-27(28)31(38)39)8-7-21-5-3-2-4-6-21/h2-19H,1H3,(H,32,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid?
2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid has a molecular weight of 520.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 70119233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).