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

• ChemBase ID: 186240
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: n1c(c(c(c2c1c(OC)ccc2)C)CCC(=O)C)O
• Canonical SMILES: COc1cccc2c1nc(O)c(c2C)CCC(=O)C
• InChI: InChI=1S/C15H17NO3/c1-9(17)7-8-12-10(2)11-5-4-6-13(19-3)14(11)16-15(12)18/h4-6H,7-8H2,1-3H3,(H,16,18)
• InChIKey: OEYPWYGDOUGJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242150
• PubChem CID: 573708

CALCULATED PROPERTIES

• Acid pKa: 11.701867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1894763
• LogD (pH = 7.4): 3.1894636
• Log P: 3.1894853
• Molar Refractivity: 73.2378 cm^3
• Polarizability: 29.270086 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