5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane

C30H37F7O3 — CID 122578145

About 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane

5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane (PubChem CID 122578145) has the molecular formula C30H37F7O3 and a molecular weight of 578.61 g/mol. Its IUPAC name is 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane
• PubChem CID: 122578145
• Molecular Formula: C30H37F7O3
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.26
• IUPAC Name: 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane
• SMILES: C/C=C\CC1=CCC(C2CCC(CCC3COC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)OC3)CC2)CC1
• InChI: InChI=1S/C30H37F7O3/c1-2-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-17-38-28(39-18-21)30(36,37)40-24-15-25(31)27(26(32)16-24)29(33,34)35/h2-3,7,15-16,20-23,28H,4-6,8-14,17-18H2,1H3/b3-2-
• InChIKey: VYRNLUXZYXVAQC-IHWYPQMZSA-N
• XLogP: 9.22
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane?

The IUPAC name of 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane (CID 122578145) is 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane.

What is the SMILES notation for 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane?

The canonical SMILES for 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane is C/C=C\CC1=CCC(C2CCC(CCC3COC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)OC3)CC2)CC1.

What is the InChIKey of 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane?

The InChIKey is VYRNLUXZYXVAQC-IHWYPQMZSA-N. The full InChI is InChI=1S/C30H37F7O3/c1-2-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-17-38-28(39-18-21)30(36,37)40-24-15-25(31)27(26(32)16-24)29(33,34)35/h2-3,7,15-16,20-23,28H,4-6,8-14,17-18H2,1H3/b3-2-.

What are the key properties of 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane?

5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane has a molecular weight of 578.61 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane is sourced from PubChem (CID 122578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).