3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol

• ChemBase ID: 182249
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: n1c2c(c(c(c1C)Cc1ccc(cc1)OC)O)cccc2C
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc2c(c1O)cccc2C
• InChI: InChI=1S/C19H19NO2/c1-12-5-4-6-16-18(12)20-13(2)17(19(16)21)11-14-7-9-15(22-3)10-8-14/h4-10H,11H2,1-3H3,(H,20,21)
• InChIKey: VMSGKOYSIJPMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164238159
• PubChem CID: 927956

CALCULATED PROPERTIES

• Acid pKa: 11.196051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.402931
• LogD (pH = 7.4): 4.406139
• Log P: 4.4062495
• Molar Refractivity: 87.7933 cm^3
• Polarizability: 34.999516 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds