1-(4-ethylphenyl)-3-{[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one

• ChemBase ID: 79771
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: O=C(c1ccc(cc1)CC)/C=C/O/C=C/C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)/C=C/O/C=C/C(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C22H22O3/c1-3-17-5-9-19(10-6-17)21(23)13-15-25-16-14-22(24)20-11-7-18(4-2)8-12-20/h5-16H,3-4H2,1-2H3
• InChIKey: JLOLTIILBGWVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-3-{[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one
• IUPAC Traditional name: 1-(4-ethylphenyl)-3-{[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one
• Synonyms: 1-(4-ethylphenyl)-3-{[3-(4-ethylphenyl)-3-oxoprop-1-enyl]oxy}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00204687
• PubChem SID: 162044534
• PubChem CID: 5708631

CALCULATED PROPERTIES

• Acid pKa: 15.945934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.410633
• LogD (pH = 7.4): 5.410633
• Log P: 5.410633
• Molar Refractivity: 101.9467 cm^3
• Polarizability: 38.51333 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false