1-[4-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 81916
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: O=C(c1c(cc(cc1)OCc1ccccc1)O)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1O)OCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C22H18O3/c23-21(14-11-17-7-3-1-4-8-17)20-13-12-19(15-22(20)24)25-16-18-9-5-2-6-10-18/h1-15,24H,16H2
• InChIKey: KPEOHUHJHWKEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[4-(Benzyloxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00219581
• PubChem SID: 162069035
• PubChem CID: 5708883

CALCULATED PROPERTIES

• Acid pKa: 8.093535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8024645
• LogD (pH = 7.4): 5.724141
• Log P: 5.8035617
• Molar Refractivity: 99.9337 cm^3
• Polarizability: 38.071354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant