4-{[2-(4-methoxyphenyl)acetamido]methyl}benzoic acid

• ChemBase ID: 260272
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(=O)(c1ccc(CNC(=O)Cc2ccc(cc2)OC)cc1)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17NO4/c1-22-15-8-4-12(5-9-15)10-16(19)18-11-13-2-6-14(7-3-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: ZDMXMSIHXDAVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxyphenyl)acetamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(4-methoxyphenyl)acetamido]methyl}benzoic acid
• Synonyms: 4-{[1-(4-methoxyphenyl)acetamido]methyl}benzoic acid

Database IDs

• MDL Number: MFCD08722882
• PubChem SID: 164316182
• PubChem CID: 17171894

CALCULATED PROPERTIES

• Acid pKa: 4.065229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80514616
• LogD (pH = 7.4): -0.8683578
• Log P: 2.2521124
• Molar Refractivity: 82.4165 cm^3
• Polarizability: 31.49824 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%