2-(3,5-dichlorophenyl)-2-phenylacetic acid

• ChemBase ID: 76219
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: O=C(C(c1cc(cc(c1)Cl)Cl)c1ccccc1)O
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H10Cl2O2/c15-11-6-10(7-12(16)8-11)13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: GYKQCOJXUBRVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-phenylacetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)(phenyl)acetic acid
• Synonyms: 2-(3,5-dichlorophenyl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD01862495
• PubChem SID: 162041127
• PubChem CID: 3440151

CALCULATED PROPERTIES

• Acid pKa: 3.756084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7512538
• LogD (pH = 7.4): 1.2138724
• Log P: 4.495874
• Molar Refractivity: 71.6447 cm^3
• Polarizability: 27.866533 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true