3-(3,3-dichloroprop-2-en-1-yl)-2,8-dimethylquinolin-4-ol

• ChemBase ID: 182447
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: n1c2c(c(c(c1C)CC=C(Cl)Cl)O)cccc2C
• Canonical SMILES: ClC(=CCc1c(C)nc2c(c1O)cccc2C)Cl
• InChI: InChI=1S/C14H13Cl2NO/c1-8-4-3-5-11-13(8)17-9(2)10(14(11)18)6-7-12(15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
• InChIKey: CUCTVWNNVFSGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dichloroprop-2-en-1-yl)-2,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-(3,3-dichloroprop-2-en-1-yl)-2,8-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164238357
• PubChem CID: 760816

CALCULATED PROPERTIES

• Acid pKa: 10.423058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3235326
• LogD (pH = 7.4): 4.3246017
• Log P: 4.325026
• Molar Refractivity: 86.2798 cm^3
• Polarizability: 30.01904 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