ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 96763
• Molecular Formular: C13H10F3NO4
• Molecular Mass: 301.2180096
• Monoisotopic Mass: 301.05619247
• SMILES: [nH]1cc(c(=O)c2cccc(c12)OC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cccc2OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: MVLDLMQMSHLPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate
• Synonyms: ethyl 4-oxo-8-(trifluoromethoxy)-1,4-dihydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00221480
• PubChem SID: 162083412
• PubChem CID: 2737194

CALCULATED PROPERTIES

• Acid pKa: 5.620172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4753385
• LogD (pH = 7.4): 2.519515
• Log P: 3.70432
• Molar Refractivity: 63.681 cm^3
• Polarizability: 24.424059 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true