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

• ChemBase ID: 228372
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: C(=O)(c1cc(c(OCC(=O)Nc2c(OC)cccc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)Nc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C17H17NO6/c1-22-13-6-4-3-5-12(13)18-16(19)10-24-14-8-7-11(17(20)21)9-15(14)23-2/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: RVIVKAMHLZUMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{[(2-methoxyphenyl)carbamoyl]methoxy}benzoic acid
• IUPAC Traditional name: 3-methoxy-4-{[(2-methoxyphenyl)carbamoyl]methoxy}benzoic acid
• Synonyms: 3-Methoxy-4-[(2-methoxy-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03651688
• PubChem SID: 164284282
• PubChem CID: 834659

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68195474
• LogD (pH = 7.4): -1.0117947
• Log P: 2.0701
• Molar Refractivity: 87.0657 cm^3
• Polarizability: 32.905 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%