(2Z,6E)-2,6-bis({[4-(difluoromethoxy)-3-methoxyphenyl]methylidene})cyclohexan-1-one

• ChemBase ID: 189264
• Molecular Formular: C24H22F4O5
• Molecular Mass: 466.4220928
• Monoisotopic Mass: 466.14033668
• SMILES: C\1(=C/c2cc(c(OC(F)F)cc2)OC)/C(=O)/C(=C/c2cc(c(OC(F)F)cc2)OC)/CCC1
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C=C/1\CCC/C(=C/c2ccc(c(c2)OC)OC(F)F)/C1=O
• InChI: InChI=1S/C24H22F4O5/c1-30-20-12-14(6-8-18(20)32-23(25)26)10-16-4-3-5-17(22(16)29)11-15-7-9-19(33-24(27)28)21(13-15)31-2/h6-13,23-24H,3-5H2,1-2H3/b16-10-,17-11+
• InChIKey: LVXPXCJCCHDZMM-VRNBXGKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,6E)-2,6-bis({[4-(difluoromethoxy)-3-methoxyphenyl]methylidene})cyclohexan-1-one
• IUPAC Traditional name: (2Z,6E)-2,6-bis({[4-(difluoromethoxy)-3-methoxyphenyl]methylidene})cyclohexan-1-one

Database IDs

• PubChem SID: 164245174
• PubChem CID: 1789612

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.819919
• LogD (pH = 7.4): 6.819919
• Log P: 6.819919
• Molar Refractivity: 114.4108 cm^3
• Polarizability: 42.74876 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds