3-[(2Z)-3-chlorobut-2-en-1-yl]-2-methylquinolin-4-ol

• ChemBase ID: 181232
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c(c2c(nc1C)cccc2)O)C/C=C(\Cl)/C
• Canonical SMILES: C/C(=C/Cc1c(C)nc2c(c1O)cccc2)/Cl
• InChI: InChI=1S/C14H14ClNO/c1-9(15)7-8-11-10(2)16-13-6-4-3-5-12(13)14(11)17/h3-7H,8H2,1-2H3,(H,16,17)/b9-7-
• InChIKey: HOFQUAXNPCMCQM-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237142
• PubChem CID: 826135

CALCULATED PROPERTIES

• Acid pKa: 10.131378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4452887
• LogD (pH = 7.4): 3.4460015
• Log P: 3.4468129
• Molar Refractivity: 71.4597 cm^3
• Polarizability: 28.269093 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds