2-{2-[(3-chlorophenyl)carbamoyl]phenyl}acetic acid

• ChemBase ID: 74590
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: N(c1cccc(c1)Cl)C(=O)c1ccccc1CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C15H12ClNO3/c16-11-5-3-6-12(9-11)17-15(20)13-7-2-1-4-10(13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)
• InChIKey: RBOJNYKJGWNZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-chlorophenyl)carbamoyl]phenyl}acetic acid
• IUPAC Traditional name: {2-[(3-chlorophenyl)carbamoyl]phenyl}acetic acid
• Synonyms: 2-{2-[N-(3-chlorophenyl)carbamoyl]phenyl}acetic acid

Database IDs

• MDL Number: MFCD01567680
• PubChem SID: 162039509
• PubChem CID: 2737708

CALCULATED PROPERTIES

• Acid pKa: 3.759015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5651349
• LogD (pH = 7.4): 0.02614789
• Log P: 3.3069236
• Molar Refractivity: 77.7039 cm^3
• Polarizability: 29.019659 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true