ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(2H3)methyl-3-oxo(5,5,5-2H3)pentanoate

• ChemBase ID: 168577
• Molecular Formular: C15H17FO3
• Molecular Mass: 264.2920832
• Monoisotopic Mass: 264.11617262
• SMILES: c1(ccc(cc1)/C=C(/C(=O)C(C)C)\C(=O)OCC)F
• Canonical SMILES: CCOC(=O)/C(=C\c1ccc(cc1)F)/C(=O)C(C)C
• InChI: InChI=1S/C15H17FO3/c1-4-19-15(18)13(14(17)10(2)3)9-11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9-
• InChIKey: LOQOYHQUQSXJCE-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• IUPAC Traditional name: ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• Synonyms: 2-[(4-Fluorophenyl)methylene]-4-methyl-3-oxo-pentanoic Acid Ethyl Ester-d6; Ethyl 3-(4-Fluorophenyl)-2-(2-methylpropionyl)propenoate-d6

Database IDs

• CAS Number: 1185241-64-8
• PubChem SID: 162262709
• PubChem CID: 45039207

CALCULATED PROPERTIES

• Acid pKa: 19.529268
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1752143
• LogD (pH = 7.4): 4.1752143
• Log P: 4.1752143
• Molar Refractivity: 71.6208 cm^3
• Polarizability: 27.240833 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate; Hexane
• Apperance: Light Yellowish Liquid