3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol

• ChemBase ID: 195183
• Molecular Formular: C14H13Cl2NO2
• Molecular Mass: 298.16452
• Monoisotopic Mass: 297.03233402
• SMILES: n1c(c(c(c2c1ccc(c2)OC)C)CC=C(Cl)Cl)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c(c(n2)O)CC=C(Cl)Cl
• InChI: InChI=1S/C14H13Cl2NO2/c1-8-10(4-6-13(15)16)14(18)17-12-5-3-9(19-2)7-11(8)12/h3,5-7H,4H2,1-2H3,(H,17,18)
• InChIKey: GFRBHHCXRNIBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol
• IUPAC Traditional name: 3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol

Database IDs

• PubChem SID: 164251093
• PubChem CID: 907104

CALCULATED PROPERTIES

• Acid pKa: 11.585814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6298766
• LogD (pH = 7.4): 4.630407
• Log P: 4.630442
• Molar Refractivity: 88.465 cm^3
• Polarizability: 30.780254 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