2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane

C28H30F6O4 — CID 122577143

About 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane

2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane (PubChem CID 122577143) has the molecular formula C28H30F6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane
• PubChem CID: 122577143
• Molecular Formula: C28H30F6O4
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane
• SMILES: C=CC1COC(C2CCC(C(F)(F)Oc3ccc(CCc4ccc(OC(F)(F)F)c(F)c4)cc3)CC2)OC1
• InChI: InChI=1S/C28H30F6O4/c1-2-18-16-35-26(36-17-18)21-8-10-22(11-9-21)27(30,31)37-23-12-5-19(6-13-23)3-4-20-7-14-25(24(29)15-20)38-28(32,33)34/h2,5-7,12-15,18,21-22,26H,1,3-4,8-11,16-17H2
• InChIKey: FKFXSSYXUUIJBY-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane?

The IUPAC name of 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane (CID 122577143) is 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane?

The canonical SMILES for 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane is C=CC1COC(C2CCC(C(F)(F)Oc3ccc(CCc4ccc(OC(F)(F)F)c(F)c4)cc3)CC2)OC1.

What is the InChIKey of 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane?

The InChIKey is FKFXSSYXUUIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6O4/c1-2-18-16-35-26(36-17-18)21-8-10-22(11-9-21)27(30,31)37-23-12-5-19(6-13-23)3-4-20-7-14-25(24(29)15-20)38-28(32,33)34/h2,5-7,12-15,18,21-22,26H,1,3-4,8-11,16-17H2.

What are the key properties of 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane?

2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane has a molecular weight of 544.53 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane is sourced from PubChem (CID 122577143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).