1-[2-(benzyloxy)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83802
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: O(c1ccccc1C(=O)/C=C/c1cccc(c1)O)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H18O3/c23-19-10-6-9-17(15-19)13-14-21(24)20-11-4-5-12-22(20)25-16-18-7-2-1-3-8-18/h1-15,23H,16H2
• InChIKey: BIJOOERTNVCNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180071
• PubChem SID: 162070919
• PubChem CID: 5368601

CALCULATED PROPERTIES

• Acid pKa: 9.405726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.153508
• LogD (pH = 7.4): 5.149322
• Log P: 5.153562
• Molar Refractivity: 99.9337 cm^3
• Polarizability: 38.071526 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false