3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84851
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O=C(c1ccccc1)/C=C/c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11,16H
• InChIKey: FGLRWHNZUBAWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00205550
• PubChem SID: 162071967
• PubChem CID: 5358381

CALCULATED PROPERTIES

• Acid pKa: 9.405767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5867064
• LogD (pH = 7.4): 3.5825205
• Log P: 3.58676
• Molar Refractivity: 68.8579 cm^3
• Polarizability: 25.955946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true