2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane

C25H17F9O4 — CID 129159372

About 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane

2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane (PubChem CID 129159372) has the molecular formula C25H17F9O4 and a molecular weight of 552.39 g/mol. Its IUPAC name is 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane
• PubChem CID: 129159372
• Molecular Formula: C25H17F9O4
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.10
• IUPAC Name: 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane
• SMILES: CC1COC(COc2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C25H17F9O4/c1-11-8-36-19(37-9-11)10-35-18-5-3-14(21(29)24(18)32)13-2-4-15(22(30)20(13)28)25(33,34)38-12-6-16(26)23(31)17(27)7-12/h2-7,11,19H,8-10H2,1H3
• InChIKey: UIYOXAXYSWDYLK-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane?

The IUPAC name of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane (CID 129159372) is 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane.

What is the SMILES notation for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane?

The canonical SMILES for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane is CC1COC(COc2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2F)OC1.

What is the InChIKey of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane?

The InChIKey is UIYOXAXYSWDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O4/c1-11-8-36-19(37-9-11)10-35-18-5-3-14(21(29)24(18)32)13-2-4-15(22(30)20(13)28)25(33,34)38-12-6-16(26)23(31)17(27)7-12/h2-7,11,19H,8-10H2,1H3.

What are the key properties of 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane?

2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane has a molecular weight of 552.39 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 129159372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).