3-(4-fluorophenyl)-3-(furan-2-ylformamido)propanoic acid

• ChemBase ID: 11050
• Molecular Formular: C14H12FNO4
• Molecular Mass: 277.2477832
• Monoisotopic Mass: 277.07503609
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1occc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1ccco1
• InChI: InChI=1S/C14H12FNO4/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)
• InChIKey: VJPARMNENBJWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(furan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(furan-2-ylformamido)propanoic acid
• Synonyms: 3-(4-Fluorophenyl)-3-[(furan-2-carbonyl)amino]-propionic acid

Database IDs

• MDL Number: MFCD01366674
• PubChem SID: 160974357
• PubChem CID: 3121003

CALCULATED PROPERTIES

• Acid pKa: 4.198385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42953253
• LogD (pH = 7.4): -1.2848082
• Log P: 1.749747
• Molar Refractivity: 67.7072 cm^3
• Polarizability: 25.471487 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false