4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 184005
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)O)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(C)c(c2O)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)7-8-11-10(2)16-14-12(15(11)18)5-4-6-13(14)19-3/h4-6H,7-8H2,1-3H3,(H,16,18)
• InChIKey: MHIXGUBHMCQJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)butan-2-one

Database IDs

• PubChem SID: 164239915
• PubChem CID: 790309

CALCULATED PROPERTIES

• Acid pKa: 10.4015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2128844
• LogD (pH = 7.4): 2.21255
• Log P: 2.2129765
• Molar Refractivity: 72.4746 cm^3
• Polarizability: 29.269035 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds