2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C30H25F9O5 — CID 122577146

About 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 122577146) has the molecular formula C30H25F9O5 and a molecular weight of 636.51 g/mol. Its IUPAC name is 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 122577146
• Molecular Formula: C30H25F9O5
• Molecular Weight: 636.51 g/mol
• Exact Mass: 636.16
• IUPAC Name: 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(OCc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C30H25F9O5/c1-2-3-4-5-17-14-41-28(42-15-17)19-6-8-20(9-7-19)29(35,36)43-21-12-24(33)26(25(34)13-21)40-16-18-10-22(31)27(23(32)11-18)44-30(37,38)39/h2-3,6-13,17,28H,4-5,14-16H2,1H3/b3-2+
• InChIKey: MVONCCHBXLKFFS-NSCUHMNNSA-N
• XLogP: 8.87
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.51
LogP ≤ 5	8.87
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)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 122577146) is 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

What is the SMILES notation for 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The canonical SMILES for 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(OCc4cc(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)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The InChIKey is MVONCCHBXLKFFS-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H25F9O5/c1-2-3-4-5-17-14-41-28(42-15-17)19-6-8-20(9-7-19)29(35,36)43-21-12-24(33)26(25(34)13-21)40-16-18-10-22(31)27(23(32)11-18)44-30(37,38)39/h2-3,6-13,17,28H,4-5,14-16H2,1H3/b3-2+.

What are the key properties of 2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 636.51 g/mol, XLogP of 8.87, 11 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)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 122577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).