ethyl 4-(4-fluorophenyl)-4-oxobutanoate

• ChemBase ID: 250979
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C(=O)(c1ccc(cc1)F)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
• InChIKey: RCIGNAZAPKOTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-(4-fluorophenyl)-4-oxobutanoate
• Synonyms: ethyl 4-(4-fluorophenyl)-4-oxobutanoate

Database IDs

• MDL Number: MFCD01320182
• PubChem SID: 164306889
• PubChem CID: 1987494

CALCULATED PROPERTIES

• Acid pKa: 13.653467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0011601
• LogD (pH = 7.4): 2.0011597
• Log P: 2.0011601
• Molar Refractivity: 57.0882 cm^3
• Polarizability: 21.906816 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%