(2E)-1-(4-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 218408
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: n1c2c(ccc1/C=C/C(=O)c1ccc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H13NO2/c20-16-10-6-14(7-11-16)18(21)12-9-15-8-5-13-3-1-2-4-17(13)19-15/h1-12,20H/b12-9+
• InChIKey: STEKRMLPVTWKTN-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-hydroxyphenyl)-3-(quinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164274318
• PubChem CID: 16408376

CALCULATED PROPERTIES

• Acid pKa: 7.870135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9663925
• LogD (pH = 7.4): 3.8522017
• Log P: 3.9780757
• Molar Refractivity: 82.3321 cm^3
• Polarizability: 32.610012 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