4-{[(3-methoxyphenyl)carbamoyl]methoxy}benzoic acid

• ChemBase ID: 228323
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: C(=O)(c1ccc(OCC(=O)Nc2cc(OC)ccc2)cc1)O
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-14-4-2-3-12(9-14)17-15(18)10-22-13-7-5-11(6-8-13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: JLZDLGWJGAZARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxyphenyl)carbamoyl]methoxy}benzoic acid
• IUPAC Traditional name: 4-{[(3-methoxyphenyl)carbamoyl]methoxy}benzoic acid
• Synonyms: 4-[(3-Methoxy-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03478328
• PubChem SID: 164284233
• PubChem CID: 4985612

CALCULATED PROPERTIES

• Acid pKa: 4.3500495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0499202
• LogD (pH = 7.4): -0.69822896
• Log P: 2.2277713
• Molar Refractivity: 80.6025 cm^3
• Polarizability: 30.35816 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 134°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%