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

• ChemBase ID: 83801
• Molecular Formular: C28H28O2
• Molecular Mass: 396.52072
• Monoisotopic Mass: 396.20893014
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(cc1)C1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C28H28O2/c29-27(20-17-22-15-18-25(19-16-22)24-11-5-2-6-12-24)26-13-7-8-14-28(26)30-21-23-9-3-1-4-10-23/h1,3-4,7-10,13-20,24H,2,5-6,11-12,21H2
• InChIKey: SGDZFXQJVTWGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180069
• PubChem SID: 162070918
• PubChem CID: 5709329

CALCULATED PROPERTIES

• Acid pKa: 16.516336
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5721164
• LogD (pH = 7.4): 7.5721164
• Log P: 7.5721164
• Molar Refractivity: 124.1444 cm^3
• Polarizability: 47.764526 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false