2-[(4-methoxyphenyl)formamido]-2-phenylacetic acid

• ChemBase ID: 268779
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N(C(=O)c1ccc(cc1)OC)C(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-13-9-7-12(8-10-13)15(18)17-14(16(19)20)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,17,18)(H,19,20)
• InChIKey: MBNRIDZSQPHJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)formamido](phenyl)acetic acid
• Synonyms: 2-[(4-methoxyphenyl)formamido]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD01412338
• PubChem SID: 164324689
• PubChem CID: 6916060

CALCULATED PROPERTIES

• Acid pKa: 3.3022456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12356718
• LogD (pH = 7.4): -1.1213235
• Log P: 2.3043036
• Molar Refractivity: 76.9388 cm^3
• Polarizability: 29.47707 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%