(2E)-1-(3-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 218316
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: n1c2c(ccc1/C=C/C(=O)c1cc(O)ccc1)cccc2
• Canonical SMILES: Oc1cccc(c1)C(=O)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H13NO2/c20-16-6-3-5-14(12-16)18(21)11-10-15-9-8-13-4-1-2-7-17(13)19-15/h1-12,20H/b11-10+
• InChIKey: RSRKAFCAKWZBPQ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164274226
• PubChem CID: 16408288

CALCULATED PROPERTIES

• Acid pKa: 8.893333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.968056
• LogD (pH = 7.4): 3.9643126
• Log P: 3.9780757
• Molar Refractivity: 82.3321 cm^3
• Polarizability: 32.610672 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds