3-[(2E)-3-chlorobut-2-en-1-yl]-2,8-dimethylquinolin-4-ol

• ChemBase ID: 221128
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: n1c2c(c(c(c1C)C/C=C(/Cl)\C)O)cccc2C
• Canonical SMILES: C/C(=C\Cc1c(C)nc2c(c1O)cccc2C)/Cl
• InChI: InChI=1S/C15H16ClNO/c1-9-5-4-6-13-14(9)17-11(3)12(15(13)18)8-7-10(2)16/h4-7H,8H2,1-3H3,(H,17,18)/b10-7+
• InChIKey: YRXDKQKYWMHRSY-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-chlorobut-2-en-1-yl]-2,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-[(2E)-3-chlorobut-2-en-1-yl]-2,8-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164277038
• PubChem CID: 877804

CALCULATED PROPERTIES

• Acid pKa: 10.423445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9587405
• LogD (pH = 7.4): 3.9598105
• Log P: 3.9602344
• Molar Refractivity: 76.5009 cm^3
• Polarizability: 30.035439 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