ethyl 3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoate

• ChemBase ID: 179080
• Molecular Formular: C12H11F3O4
• Molecular Mass: 276.2085496
• Monoisotopic Mass: 276.06094349
• SMILES: c1(c(c(c(c(c1)C(=O)CC(=O)OCC)F)F)F)OC
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(OC)c(c(c1F)F)F
• InChI: InChI=1S/C12H11F3O4/c1-3-19-9(17)5-7(16)6-4-8(18-2)11(14)12(15)10(6)13/h4H,3,5H2,1-2H3
• InChIKey: JUIQNTVXPVAOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoate
• Synonyms: Ethyl (5-Methoxy-2,3,4-trifluorobenzoyl)acetate; 2,3,4-Trifluoro-5-methoxy-β-oxo-benzenepropanoic Acid Ethyl Ester

Database IDs

• PubChem SID: 164234990
• PubChem CID: 71752761

CALCULATED PROPERTIES

• Acid pKa: 9.073403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1961424
• LogD (pH = 7.4): 2.187148
• Log P: 2.1962583
• Molar Refractivity: 59.435 cm^3
• Polarizability: 22.294975 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate