ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 165281
• Molecular Formular: C16H16FNO4
• Molecular Mass: 305.3009432
• Monoisotopic Mass: 305.10633622
• SMILES: Fc1c(cc2c(c1)n(cc(c2=O)C(=O)OCC)C1CC1)OC
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)OC
• InChI: InChI=1S/C16H16FNO4/c1-3-22-16(20)11-8-18(9-4-5-9)13-7-12(17)14(21-2)6-10(13)15(11)19/h6-9H,3-5H2,1-2H3
• InChIKey: POYBYZOYVNBQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-cyclopropyl-7-fluoro-6-methoxy-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-1,4-dihydro-7-fluoro-6-methoxy-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database IDs

• PubChem SID: 162259414
• PubChem CID: 71315105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.559736
• LogD (pH = 7.4): 2.559736
• Log P: 2.559736
• Molar Refractivity: 78.7363 cm^3
• Polarizability: 29.424131 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid