1-ethyl-6-(furan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 311392
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(c(=O)c2c(n(c1)CC)ccc(c2)c1occc1)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1ccc(c2)c1ccco1
• InChI: InChI=1S/C16H13NO4/c1-2-17-9-12(16(19)20)15(18)11-8-10(5-6-13(11)17)14-4-3-7-21-14/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: IKDLXOCVUWBNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-(furan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-6-(furan-2-yl)-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-ethyl-6-(2-furyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 102269-27-2
• MDL Number: MFCD02053223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3163478
• LogD (pH = 7.4): 1.0167452
• Log P: 2.4373853
• Molar Refractivity: 77.6035 cm^3
• Polarizability: 29.918077 Å^3
• Polar Surface Area: 70.75 Å^2