methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl](3,3,3-2H3)propanoate

• ChemBase ID: 159274
• Molecular Formular: C18H17FO3
• Molecular Mass: 300.3241832
• Monoisotopic Mass: 300.11617262
• SMILES: c1(c(ccc(c1)C(C(=O)OC)C)c1ccc(cc1)C(=O)C)F
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C18H17FO3/c1-11(18(21)22-3)15-8-9-16(17(19)10-15)14-6-4-13(5-7-14)12(2)20/h4-11H,1-3H3
• InChIKey: GSUUVAORLIYLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl](3,3,3-^2H₃)propanoate
• IUPAC Traditional name: methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl](3,3,3-^2H₃)propanoate
• Synonyms: 4'-Acetyl-2-fluoro-α-methyl-d3-[1,1'-biphenyl]-4-acetic Acid Methyl Ester; Methyl 2-(4’-Acetyl-2-fluoro-biphenyl-4-yl)propionate-d3; 2-(4'-Acetyl-2-fluoro-biphenyl-4-yl)propionic Acid-d3 Methyl Ester

Database IDs

• PubChem SID: 162253409
• PubChem CID: 46779996

CALCULATED PROPERTIES

• Acid pKa: 16.01628
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6474493
• LogD (pH = 7.4): 3.6474493
• Log P: 3.6474493
• Molar Refractivity: 82.4646 cm^3
• Polarizability: 32.7857 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Semisolid

DETAILS

Toronto Research Chemicals - A175827

An intermediate for the synthesis of the metabolite of Flurbiprofen, an anti-inflammatory used as an analgesic.