4-hydroxy-3-octyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 182768
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C17H23NO2/c1-2-3-4-5-6-7-11-14-16(19)13-10-8-9-12-15(13)18-17(14)20/h8-10,12H,2-7,11H2,1H3,(H2,18,19,20)
• InChIKey: MADBCVDZBOSDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-octyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-octyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164238678
• PubChem CID: 54684100

CALCULATED PROPERTIES

• Acid pKa: 7.5133433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.346941
• LogD (pH = 7.4): 4.1035757
• Log P: 4.3511267
• Molar Refractivity: 83.7356 cm^3
• Polarizability: 31.499212 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds