1-[2-(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 83795
• Molecular Formular: C24H22O3
• Molecular Mass: 358.42968
• Monoisotopic Mass: 358.15689456
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(cc1)OCC)Cc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C24H22O3/c1-2-26-21-15-12-19(13-16-21)14-17-23(25)22-10-6-7-11-24(22)27-18-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3
• InChIKey: ZKWXMUJLQILKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180061
• PubChem SID: 162070912
• PubChem CID: 5709323

CALCULATED PROPERTIES

• Acid pKa: 16.589344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.656264
• LogD (pH = 7.4): 5.656264
• Log P: 5.656264
• Molar Refractivity: 109.1646 cm^3
• Polarizability: 41.83641 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false