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

• ChemBase ID: 119119
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)/C(=C/c2ccc(cc2)OC)/CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCC/C(=C\c2ccc(cc2)OC)/C1=O
• InChI: InChI=1S/C22H22O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h6-15H,3-5H2,1-2H3/b18-14+,19-15+
• InChIKey: ZYMUNTZVOUBQAI-JSAVKQRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]cyclohexan-1-one
• IUPAC Traditional name: (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]cyclohexan-1-one
• Synonyms: (2E,6E)-2,6-bis(4-methoxybenzylidene)cyclohexanone

Database IDs

• PubChem SID: 162107319
• PubChem CID: 1550699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.281745
• LogD (pH = 7.4): 5.281745
• Log P: 5.281745
• Molar Refractivity: 101.4666 cm^3
• Polarizability: 38.71629 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds