3-(3,3-dichloroprop-2-en-1-yl)-2-methylquinolin-4-ol

• ChemBase ID: 183454
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c(c2c(nc1C)cccc2)O)CC=C(Cl)Cl
• Canonical SMILES: ClC(=CCc1c(C)nc2c(c1O)cccc2)Cl
• InChI: InChI=1S/C13H11Cl2NO/c1-8-9(6-7-12(14)15)13(17)10-4-2-3-5-11(10)16-8/h2-5,7H,6H2,1H3,(H,16,17)
• InChIKey: JNLBPEFJUBUZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dichloroprop-2-en-1-yl)-2-methylquinolin-4-ol
• IUPAC Traditional name: 3-(3,3-dichloroprop-2-en-1-yl)-2-methylquinolin-4-ol

Database IDs

• PubChem SID: 164239364
• PubChem CID: 826140

CALCULATED PROPERTIES

• Acid pKa: 10.13099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8100808
• LogD (pH = 7.4): 3.8107922
• Log P: 3.8116045
• Molar Refractivity: 81.2386 cm^3
• Polarizability: 28.25489 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds