4-(5-fluoro-2-methoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 31392
• Molecular Formular: C11H11FO4
• Molecular Mass: 226.2010432
• Monoisotopic Mass: 226.06413705
• SMILES: c1(C(=O)CCC(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)CCC(=O)O)F
• InChI: InChI=1S/C11H11FO4/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
• InChIKey: STRZAYFOSFZMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(5-Fluoro-2-methoxy-phenyl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD07790540
• PubChem SID: 160994699
• PubChem CID: 6497068

CALCULATED PROPERTIES

• Acid pKa: 3.5976999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55678964
• LogD (pH = 7.4): -2.003054
• Log P: 1.3407867
• Molar Refractivity: 54.0337 cm^3
• Polarizability: 20.583742 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false