4-[3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]benzonitrile

• ChemBase ID: 80064
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C16H11NO2/c17-11-13-7-5-12(6-8-13)9-10-16(19)14-3-1-2-4-15(14)18/h1-10,18H
• InChIKey: NLXKPBYOVGGPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• IUPAC Traditional name: 4-[3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• Synonyms: 4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzonitrile

Database IDs

• MDL Number: MFCD00276145
• PubChem SID: 162067184
• PubChem CID: 5708656

CALCULATED PROPERTIES

• Acid pKa: 8.027855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0915794
• LogD (pH = 7.4): 4.001716
• Log P: 4.0928564
• Molar Refractivity: 74.5795 cm^3
• Polarizability: 27.77061 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true