2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane

C27H23F11O5 — CID 122577184

About 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane

2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane (PubChem CID 122577184) has the molecular formula C27H23F11O5 and a molecular weight of 636.45 g/mol. Its IUPAC name is 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
• PubChem CID: 122577184
• Molecular Formula: C27H23F11O5
• Molecular Weight: 636.45 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
• SMILES: C=CC1COC(C2CCC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C27H23F11O5/c1-2-13-11-39-24(40-12-13)14-3-5-15(6-4-14)25(32,33)41-16-7-18(28)22(19(29)8-16)26(34,35)42-17-9-20(30)23(21(31)10-17)43-27(36,37)38/h2,7-10,13-15,24H,1,3-6,11-12H2
• InChIKey: RLZRLZMPOWYFBY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.45
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane (CID 122577184) is 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane is C=CC1COC(C2CCC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.

What is the InChIKey of 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane?

The InChIKey is RLZRLZMPOWYFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F11O5/c1-2-13-11-39-24(40-12-13)14-3-5-15(6-4-14)25(32,33)41-16-7-18(28)22(19(29)8-16)26(34,35)42-17-9-20(30)23(21(31)10-17)43-27(36,37)38/h2,7-10,13-15,24H,1,3-6,11-12H2.

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

2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane has a molecular weight of 636.45 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane is sourced from PubChem (CID 122577184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).