5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane

C28H20F10O3 — CID 122577248

About 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane

5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 122577248) has the molecular formula C28H20F10O3 and a molecular weight of 594.45 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane
• PubChem CID: 122577248
• Molecular Formula: C28H20F10O3
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.13
• IUPAC Name: 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane
• SMILES: C=CCCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C28H20F10O3/c1-2-3-4-14-12-39-26(40-13-14)15-5-6-18(19(29)7-15)28(37,38)41-17-10-20(30)24(21(31)11-17)16-8-22(32)25(23(33)9-16)27(34,35)36/h2,5-11,14,26H,1,3-4,12-13H2
• InChIKey: FSQHJFOIJLUBTB-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	8.82
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-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane?

The IUPAC name of 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane (CID 122577248) is 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane is C=CCCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane?

The InChIKey is FSQHJFOIJLUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F10O3/c1-2-3-4-14-12-39-26(40-13-14)15-5-6-18(19(29)7-15)28(37,38)41-17-10-20(30)24(21(31)11-17)16-8-22(32)25(23(33)9-16)27(34,35)36/h2,5-11,14,26H,1,3-4,12-13H2.

What are the key properties of 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane?

5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 594.45 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 122577248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).