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

• ChemBase ID: 83278
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: O=C(c1c(cc(cc1)OCc1ccccc1)O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C23H20O4/c1-26-19-10-7-17(8-11-19)9-14-22(24)21-13-12-20(15-23(21)25)27-16-18-5-3-2-4-6-18/h2-15,25H,16H2,1H3
• InChIKey: XDWGBYCMKJVFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00098912
• PubChem SID: 162070397
• PubChem CID: 5709141

CALCULATED PROPERTIES

• Acid pKa: 8.093537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.644793
• LogD (pH = 7.4): 5.56647
• Log P: 5.6458907
• Molar Refractivity: 106.3969 cm^3
• Polarizability: 40.568523 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false