4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol

• ChemBase ID: 183809
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(/C(=C\c2nc3c(cc2)cccc3)/O)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(/C(=C\c2ccc3c(n2)cccc3)/O)c(cc1O)O
• InChI: InChI=1S/C19H17NO3/c1-2-12-9-15(19(23)11-17(12)21)18(22)10-14-8-7-13-5-3-4-6-16(13)20-14/h3-11,21-23H,2H2,1H3/b18-10+
• InChIKey: CSMLOQOMPLQKDF-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol
• IUPAC Traditional name: 4-ethyl-6-[(E)-1-hydroxy-2-(quinolin-2-yl)ethenyl]benzene-1,3-diol

Database IDs

• PubChem SID: 164239719
• PubChem CID: 5907882

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.297673
• LogD (pH = 7.4): 4.282179
• Log P: 4.301715
• Molar Refractivity: 90.4833 cm^3
• Polarizability: 35.577484 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.740962
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds