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

• ChemBase ID: 83574
• Molecular Formular: C22H24O2
• Molecular Mass: 320.42476
• Monoisotopic Mass: 320.17763001
• SMILES: O(c1ccccc1C(=O)/C=C/C1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/C1CCCCC1
• InChI: InChI=1S/C22H24O2/c23-21(16-15-18-9-3-1-4-10-18)20-13-7-8-14-22(20)24-17-19-11-5-2-6-12-19/h2,5-8,11-16,18H,1,3-4,9-10,17H2
• InChIKey: GWHBAELYCNPWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831264
• PubChem SID: 162070691
• PubChem CID: 5709251

CALCULATED PROPERTIES

• Acid pKa: 16.565931
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.842191
• LogD (pH = 7.4): 5.842191
• Log P: 5.842191
• Molar Refractivity: 99.0082 cm^3
• Polarizability: 38.136982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false