2-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]-5-propoxyphenol

• ChemBase ID: 208044
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: C(=C\c1nc2c(cc1)cccc2)(\c1c(cc(cc1)OCCC)O)/O
• Canonical SMILES: CCCOc1ccc(c(c1)O)/C(=C\c1ccc2c(n1)cccc2)/O
• InChI: InChI=1S/C20H19NO3/c1-2-11-24-16-9-10-17(20(23)13-16)19(22)12-15-8-7-14-5-3-4-6-18(14)21-15/h3-10,12-13,22-23H,2,11H2,1H3/b19-12+
• InChIKey: JBAODIRXSAUZJM-XDHOZWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]-5-propoxyphenol
• IUPAC Traditional name: 2-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]-5-propoxyphenol

Database IDs

• PubChem SID: 164263954
• PubChem CID: 42648602

CALCULATED PROPERTIES

• Acid pKa: 8.73423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3649006
• LogD (pH = 7.4): 4.3491263
• Log P: 4.3689494
• Molar Refractivity: 94.596 cm^3
• Polarizability: 37.577644 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds