3-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-ol

• ChemBase ID: 184544
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(c2c(nc1C)cccc2)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C18H17NO2/c1-12-16(11-13-7-9-14(21-2)10-8-13)18(20)15-5-3-4-6-17(15)19-12/h3-10H,11H2,1-2H3,(H,19,20)
• InChIKey: DLLBBAGKHMZKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-ol
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-ol

Database IDs

• PubChem SID: 164240454
• PubChem CID: 928712

CALCULATED PROPERTIES

• Acid pKa: 10.904834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8894503
• LogD (pH = 7.4): 3.8926508
• Log P: 3.892828
• Molar Refractivity: 82.7521 cm^3
• Polarizability: 33.2332 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds