4-{[(4-fluorophenyl)carbamoyl]methoxy}-3-methoxybenzoic acid

• ChemBase ID: 228368
• Molecular Formular: C16H14FNO5
• Molecular Mass: 319.2844632
• Monoisotopic Mass: 319.08560077
• SMILES: C(=O)(c1cc(c(OCC(=O)Nc2ccc(F)cc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)Nc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C16H14FNO5/c1-22-14-8-10(16(20)21)2-7-13(14)23-9-15(19)18-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: QUMXLXDQFRJONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651691
• PubChem SID: 164284278
• PubChem CID: 900817

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9823283
• LogD (pH = 7.4): -0.7113989
• Log P: 2.3704734
• Molar Refractivity: 80.8189 cm^3
• Polarizability: 30.104542 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%