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

• ChemBase ID: 260379
• Molecular Formular: C15H12FNO4
• Molecular Mass: 289.2584832
• Monoisotopic Mass: 289.07503609
• SMILES: C(=O)(c1cc(OCC(=O)Nc2ccc(F)cc2)ccc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)F)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12FNO4/c16-11-4-6-12(7-5-11)17-14(18)9-21-13-3-1-2-10(8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: JVQKBINYWGCYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05739851
• PubChem SID: 164316289
• PubChem CID: 900818

CALCULATED PROPERTIES

• Acid pKa: 3.836213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86091655
• LogD (pH = 7.4): -0.71723473
• Log P: 2.5281446
• Molar Refractivity: 74.3557 cm^3
• Polarizability: 27.550037 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%