4-{3-[(4-carboxyphenyl)carbamoyl]benzamido}benzoic acid

• ChemBase ID: 188661
• Molecular Formular: C22H16N2O6
• Molecular Mass: 404.37224
• Monoisotopic Mass: 404.10083624
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H16N2O6/c25-19(23-17-8-4-13(5-9-17)21(27)28)15-2-1-3-16(12-15)20(26)24-18-10-6-14(7-11-18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
• InChIKey: OJOJQNVPASBTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-carboxyphenyl)carbamoyl]benzamido}benzoic acid
• IUPAC Traditional name: 4-{3-[(4-carboxyphenyl)carbamoyl]benzamido}benzoic acid

Database IDs

• PubChem SID: 164244571
• PubChem CID: 1069191

CALCULATED PROPERTIES

• Acid pKa: 3.8527226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.74708503
• LogD (pH = 7.4): -2.6566024
• Log P: 3.4721813
• Molar Refractivity: 111.6374 cm^3
• Polarizability: 40.245625 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds