2-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 23606
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: C(=O)(N(c1ccccc1)C)c1ccc(NC(=O)c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: O=C(N(c1ccccc1)C)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H18N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-14H,1H3,(H,23,25)(H,27,28)
• InChIKey: RIVVKHKZGTYXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({4-[methyl(phenyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: 2-({4-[(Methylanilino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09464388
• PubChem SID: 160986913
• PubChem CID: 17230134

CALCULATED PROPERTIES

• Acid pKa: 2.910297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1350719
• LogD (pH = 7.4): 0.19428718
• Log P: 3.6786644
• Molar Refractivity: 107.4971 cm^3
• Polarizability: 39.711395 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false