methyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

• ChemBase ID: 3403
• Molecular Formular: C16H15FO2
• Molecular Mass: 258.2875032
• Monoisotopic Mass: 258.10560794
• SMILES: COC(=O)[C@@H](C)c1ccc(c(F)c1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
• InChIKey: CPJBKHZROFMSQM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
• IUPAC Traditional name: @flurbiprofen methyl ester
• Synonyms: Flurbiprofen Methyl Ester

Database IDs

• PubChem SID: 46509045; 160966843
• PubChem CID: 446134

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.089802
• LogD (pH = 7.4): 4.089802
• Log P: 4.089802
• Molar Refractivity: 72.0618 cm^3
• Polarizability: 29.056969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.24
• LOG S: -4.74
• Solubility (Water): 4.71e-03 g/l

DETAILS

DrugBank - DB03753

Drug information: experimental