1-[2-(benzyloxy)-5-methoxyphenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 83557
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: O(c1ccc(cc1C(=O)/C=C/c1ccccc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H20O3/c1-25-20-13-15-23(26-17-19-10-6-3-7-11-19)21(16-20)22(24)14-12-18-8-4-2-5-9-18/h2-16H,17H2,1H3
• InChIKey: WUJSGBUWXCYWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)-5-methoxyphenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)-5-methoxyphenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)-5-methoxyphenyl]-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00102445
• PubChem SID: 162070674
• PubChem CID: 5709232

CALCULATED PROPERTIES

• Acid pKa: 16.255661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.299456
• LogD (pH = 7.4): 5.299456
• Log P: 5.299456
• Molar Refractivity: 104.416 cm^3
• Polarizability: 39.991 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false