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

• ChemBase ID: 224354
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C(=C\c1c(O)cccc1)/C(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)/C=C/c1ccccc1O
• InChI: InChI=1S/C14H11NO2/c16-13-4-2-1-3-11(13)5-6-14(17)12-7-9-15-10-8-12/h1-10,16H/b6-5+
• InChIKey: IGTKEFCIWDBWNQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280264
• PubChem CID: 6108531

CALCULATED PROPERTIES

• Acid pKa: 8.858546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3666992
• LogD (pH = 7.4): 2.3542986
• Log P: 2.3690875
• Molar Refractivity: 66.701 cm^3
• Polarizability: 25.04016 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