4-fluoro-2-(4-methoxybenzamido)benzoic acid

• ChemBase ID: 268326
• Molecular Formular: C15H12FNO4
• Molecular Mass: 289.2584832
• Monoisotopic Mass: 289.07503609
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cc(cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cc(F)ccc1C(=O)O
• InChI: InChI=1S/C15H12FNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: NODSKAPLALDVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(4-methoxybenzamido)benzoic acid
• IUPAC Traditional name: 4-fluoro-2-(4-methoxybenzamido)benzoic acid
• Synonyms: 4-fluoro-2-[(4-methoxybenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD09732689
• PubChem SID: 164324236
• PubChem CID: 16785950

CALCULATED PROPERTIES

• Acid pKa: 3.7013886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.56028
• LogD (pH = 7.4): 0.052792836
• Log P: 3.3577442
• Molar Refractivity: 75.5273 cm^3
• Polarizability: 27.526802 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 3.674

Product Information

• Purity: 95%