2-{2-[(2,4-dichlorophenyl)carbamoyl]phenyl}acetic acid

• ChemBase ID: 74591
• Molecular Formular: C15H11Cl2NO3
• Molecular Mass: 324.15874
• Monoisotopic Mass: 323.01159858
• SMILES: N(c1ccc(cc1Cl)Cl)C(=O)c1ccccc1CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H11Cl2NO3/c16-10-5-6-13(12(17)8-10)18-15(21)11-4-2-1-3-9(11)7-14(19)20/h1-6,8H,7H2,(H,18,21)(H,19,20)
• InChIKey: KMGIHAXAKXRFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dichlorophenyl)carbamoyl]phenyl}acetic acid
• IUPAC Traditional name: {2-[(2,4-dichlorophenyl)carbamoyl]phenyl}acetic acid
• Synonyms: 2-[N-(2,4-Dichlorophenyl)carbamoyl]phenylacetic acid

Database IDs

• MDL Number: MFCD01567682
• PubChem SID: 162039510
• PubChem CID: 2737709

CALCULATED PROPERTIES

• Acid pKa: 3.6096382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0249033
• LogD (pH = 7.4): 0.57086635
• Log P: 3.9109683
• Molar Refractivity: 82.5087 cm^3
• Polarizability: 30.95061 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant