4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 180817
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CCC(=O)C)O
• Canonical SMILES: COc1ccc2c(c1)c(O)c(c(n2)C)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)4-6-12-10(2)16-14-7-5-11(19-3)8-13(14)15(12)18/h5,7-8H,4,6H2,1-3H3,(H,16,18)
• InChIKey: WPUANESYLXLGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 332150-27-3
• MDL Number: MFCD01143178
• PubChem SID: 164236727
• PubChem CID: 790311

CALCULATED PROPERTIES

• Acid pKa: 10.35174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.211251
• LogD (pH = 7.4): 2.2124772
• Log P: 2.2129765
• Molar Refractivity: 72.4746 cm^3
• Polarizability: 29.262402 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds