5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenyl-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 287144
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: c1ccc(Cl)c2c1n(c(c(c2=O)C(=O)N(CC)c1ccccc1)O)C
• Canonical SMILES: CCN(C(=O)c1c(=O)c2c(Cl)cccc2n(c1O)C)c1ccccc1
• InChI: InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,24H,3H2,1-2H3
• InChIKey: PVTNCGYZIYKPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenyl-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
• Synonyms: 5-Chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

Database IDs

• CAS Number: 248281-84-7
• MDL Number: MFCD08689859
• PubChem SID: 180672675
• PubChem CID: 54677946

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 5.668941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5436704
• LogD (pH = 7.4): 2.0361085
• Log P: 3.7683077
• Molar Refractivity: 107.5529 cm^3
• Polarizability: 36.739517 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 95+%