3-[(3,4-dimethoxyphenyl)formamido]-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 10877
• Molecular Formular: C18H18FNO5
• Molecular Mass: 347.3376232
• Monoisotopic Mass: 347.1169009
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C18H18FNO5/c1-24-15-8-5-12(9-16(15)25-2)18(23)20-14(10-17(21)22)11-3-6-13(19)7-4-11/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: BAZGVEVIVJMDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)formamido]-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)formamido]-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-(3,4-Dimethoxy-benzoylamino)-3-(4-fluoro-phenyl) -propionic acid

Database IDs

• CAS Number: 332052-63-8
• MDL Number: MFCD01366676
• PubChem SID: 160974184
• PubChem CID: 3121004

CALCULATED PROPERTIES

• Acid pKa: 3.6201556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49823287
• LogD (pH = 7.4): -0.9617469
• Log P: 2.374158
• Molar Refractivity: 88.2427 cm^3
• Polarizability: 33.583633 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false