ethyl 4,7-dichloro-6-fluoroquinoline-3-carboxylate

• ChemBase ID: 95294
• Molecular Formular: C12H8Cl2FNO2
• Molecular Mass: 288.1018232
• Monoisotopic Mass: 286.99161208
• SMILES: n1cc(c(c2cc(c(cc12)Cl)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(c(c2)Cl)F
• InChI: InChI=1S/C12H8Cl2FNO2/c1-2-18-12(17)7-5-16-10-4-8(13)9(15)3-6(10)11(7)14/h3-5H,2H2,1H3
• InChIKey: VTLWFGZACOOWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,7-dichloro-6-fluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,7-dichloro-6-fluoroquinoline-3-carboxylate
• Synonyms: ethyl 4,7-dichloro-6-fluoroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00828641
• PubChem SID: 162081944
• PubChem CID: 2779525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8419714
• LogD (pH = 7.4): 3.8419766
• Log P: 3.8419766
• Molar Refractivity: 66.5792 cm^3
• Polarizability: 26.748785 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true