4-hydroxy-N-(3-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 13876
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c12c(n(c(=O)c(c1O)C(=O)Nc1cc(ccc1)OC)C)cccc2
• Canonical SMILES: COc1cccc(c1)NC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H16N2O4/c1-20-14-9-4-3-8-13(14)16(21)15(18(20)23)17(22)19-11-6-5-7-12(10-11)24-2/h3-10,21H,1-2H3,(H,19,22)
• InChIKey: BDNKSSZGPHPQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(3-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(3-methoxyphenyl)-1-methyl-2-oxoquinoline-3-carboxamide
• Synonyms: 4-Hydroxy-1-methyl-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid (3-methoxy-phenyl)-amide

Database IDs

• MDL Number: MFCD00616716
• PubChem SID: 160977183
• PubChem CID: 54676427

CALCULATED PROPERTIES

• Acid pKa: 5.8753357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4190986
• LogD (pH = 7.4): 0.05509465
• Log P: 1.5715352
• Molar Refractivity: 91.1022 cm^3
• Polarizability: 33.763992 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false