(2E,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]cyclohexan-1-one

• ChemBase ID: 161987
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: C1/C(=C\c2ccc(c(c2)OC)OC)/C(=O)/C(=C/c2cc(c(cc2)OC)OC)/CC1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\CCC/C(=C\c2ccc(c(c2)OC)OC)/C1=O
• InChI: InChI=1S/C24H26O5/c1-26-20-10-8-16(14-22(20)28-3)12-18-6-5-7-19(24(18)25)13-17-9-11-21(27-2)23(15-17)29-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+
• InChIKey: YOTDZZKBJHGVNA-KLCVKJMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]cyclohexan-1-one
• IUPAC Traditional name: (2E,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]cyclohexan-1-one
• Synonyms: 2,6-Diveratrylidenecyclohexanone; 2,6-Bis-(3,4-dimethoxyphenylmethylene)cyclohexanone

Database IDs

• CAS Number: 18977-33-8
• PubChem SID: 162256122
• PubChem CID: 1714173

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9664025
• LogD (pH = 7.4): 4.9664025
• Log P: 4.9664025
• Molar Refractivity: 114.393 cm^3
• Polarizability: 43.731014 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

REFERENCES

• Du, Z., et al.: Eur. J. Med. Chem., 41, 213 (2006)
• Simonyan, M., et al.: Pharm. Chem. J., 41, 403 (2006)