methyl 2-(6-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase ID: 124228
• Molecular Formular: C13H12FNO3
• Molecular Mass: 249.2376832
• Monoisotopic Mass: 249.08012147
• SMILES: n1(c2c(c(=O)cc1C)cc(cc2)F)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C13H12FNO3/c1-8-5-12(16)10-6-9(14)3-4-11(10)15(8)7-13(17)18-2/h3-6H,7H2,1-2H3
• InChIKey: IMLWNTVALCHHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-fluoro-2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(6-fluoro-2-methyl-4-oxoquinolin-1-yl)acetate
• Synonyms: methyl 2-(6-fluoro-2-methyl-4-oxoquinolin-1(4H)-yl)acetate

Database IDs

• PubChem SID: 162218581
• PubChem CID: 39890562

CALCULATED PROPERTIES

• Acid pKa: 16.771545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7545143
• LogD (pH = 7.4): 1.7545143
• Log P: 1.7545143
• Molar Refractivity: 66.1427 cm^3
• Polarizability: 23.93204 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true