methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}benzoate

• ChemBase ID: 95693
• Molecular Formular: C15H14F3NO5
• Molecular Mass: 345.2705696
• Monoisotopic Mass: 345.08240721
• SMILES: N(c1c(cccc1)C(=O)OC)/C=C(\C(=O)C(F)(F)F)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccccc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO5/c1-3-24-14(22)10(12(20)15(16,17)18)8-19-11-7-5-4-6-9(11)13(21)23-2/h4-8,19H,3H2,1-2H3
• InChIKey: PLAQKTYFVKYFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}benzoate
• Synonyms: methyl 2-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}benzoate

Database IDs

• MDL Number: MFCD00122262
• PubChem SID: 162082342
• PubChem CID: 2780242

CALCULATED PROPERTIES

• Acid pKa: 10.944398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8155448
• LogD (pH = 7.4): 3.8154285
• Log P: 3.8155463
• Molar Refractivity: 79.4382 cm^3
• Polarizability: 28.904446 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true