2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid

C31H23FN2O6 — CID 10119584

IUPAC2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(/C=C/c3ccccc3F)cc2C(=O)O)cc1
InChIInChI=1S/C31H23FN2O6/c1-34(29(36)22-9-11-23(12-10-22)30(37)38)24-15-13-21(14-16-24)28(35)33-27-17-7-19(18-25(27)31(39)40)6-8-20-4-2-3-5-26(20)32/h2-18H,1H3,(H,33,35)(H,37,38)(H,39,40)/b8-6+
InChIKeyQLTOJUKWXJAWHN-SOFGYWHQSA-N
MW538.53 g/mol
LogP5.92
Rot. Bonds8

About 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid

2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid (PubChem CID 10119584) has the molecular formula C31H23FN2O6 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
PubChem CID10119584
Molecular FormulaC31H23FN2O6
Molecular Weight538.53 g/mol
Exact Mass538.15
IUPAC Name2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(/C=C/c3ccccc3F)cc2C(=O)O)cc1
InChIInChI=1S/C31H23FN2O6/c1-34(29(36)22-9-11-23(12-10-22)30(37)38)24-15-13-21(14-16-24)28(35)33-27-17-7-19(18-25(27)31(39)40)6-8-20-4-2-3-5-26(20)32/h2-18H,1H3,(H,33,35)(H,37,38)(H,39,40)/b8-6+
InChIKeyQLTOJUKWXJAWHN-SOFGYWHQSA-N
XLogP5.92
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
CID 70119233
methyl 2-[[4-[(4-methoxycarbonylbenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzoate
CID 10281682
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
1-N-(2,6-difluorophenyl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109057077
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 70119682
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid (CID 10119584) is 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid is CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(C(=O)Nc2ccc(/C=C/c3ccccc3F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid?
The InChIKey is QLTOJUKWXJAWHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H23FN2O6/c1-34(29(36)22-9-11-23(12-10-22)30(37)38)24-15-13-21(14-16-24)28(35)33-27-17-7-19(18-25(27)31(39)40)6-8-20-4-2-3-5-26(20)32/h2-18H,1H3,(H,33,35)(H,37,38)(H,39,40)/b8-6+.
What are the key properties of 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid?
2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid has a molecular weight of 538.53 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 10119584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).