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

• ChemBase ID: 23601
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(C(=O)NCc2ccc(cc2)OC)c(C(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: CKEQUSSZIJLMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]carbamoyl}benzoic acid
• Synonyms: 2-{[(4-Methoxybenzyl)amino]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD04153490
• PubChem SID: 160986908
• PubChem CID: 7315339

CALCULATED PROPERTIES

• Acid pKa: 3.6629314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43732503
• LogD (pH = 7.4): -1.0480858
• Log P: 2.271947
• Molar Refractivity: 78.3651 cm^3
• Polarizability: 29.452902 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false