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

• ChemBase ID: 218417
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: C(=C\c1c2c(ncc1)cccc2)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccnc2c1cccc2
• InChI: InChI=1S/C18H13NO2/c20-15-8-5-14(6-9-15)18(21)10-7-13-11-12-19-17-4-2-1-3-16(13)17/h1-12,20H/b10-7+
• InChIKey: DMWBPGOSCSNPQG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274327
• PubChem CID: 16408384

CALCULATED PROPERTIES

• Acid pKa: 7.8733816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6914303
• LogD (pH = 7.4): 3.6187418
• Log P: 3.7444146
• Molar Refractivity: 82.7792 cm^3
• Polarizability: 32.608486 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