(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one

• ChemBase ID: 161988
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c1c(c(cc(c1)/C=C/C(=O)/C=C/c1cc(c(cc1)OC)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)ccc1OC
• InChI: InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3/b9-5+,10-6+
• InChIKey: BUWQOPHMYRXMLL-NXZHAISVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one
• Synonyms: 1,5-Bis(3,4-dimethoxyphenyl)-1,4-pentadien-3-one; 3,3',4,4'-Tetramethoxybisstyryl Ketone; 1,5-Bis-(3,4-dimethoxyphenyl)-3-pentadienone

Database IDs

• CAS Number: 38552-39-5
• PubChem SID: 162256123
• PubChem CID: 1381237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1944585
• LogD (pH = 7.4): 4.1944585
• Log P: 4.1944585
• Molar Refractivity: 102.88 cm^3
• Polarizability: 38.934616 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Yellow Crystalline Solid
• Melting Point: 83-85°C

REFERENCES

• Wattanasin, S. and Murphy, W.S.: Synthesis, 8, 647-650 (1980)
• Gupta, R., et al.: Indian J. Chem., 34B, 61-62 (1995)