3-[(2E)-3-chlorobut-2-en-1-yl]-6-methoxy-2-methylquinolin-4-ol

• ChemBase ID: 182828
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)C/C=C(/Cl)\C)O
• Canonical SMILES: COc1ccc2c(c1)c(O)c(c(n2)C)C/C=C(/Cl)\C
• InChI: InChI=1S/C15H16ClNO2/c1-9(16)4-6-12-10(2)17-14-7-5-11(19-3)8-13(14)15(12)18/h4-5,7-8H,6H2,1-3H3,(H,17,18)/b9-4+
• InChIKey: LFMUZMATFKTJPN-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-chlorobut-2-en-1-yl]-6-methoxy-2-methylquinolin-4-ol
• IUPAC Traditional name: 3-[(2E)-3-chlorobut-2-en-1-yl]-6-methoxy-2-methylquinolin-4-ol

Database IDs

• PubChem SID: 164238738
• PubChem CID: 826138

CALCULATED PROPERTIES

• Acid pKa: 10.321333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2874744
• LogD (pH = 7.4): 3.2886086
• Log P: 3.2891417
• Molar Refractivity: 77.9229 cm^3
• Polarizability: 30.770395 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