2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane

C29H24F10O4 — CID 89280495

About 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane

2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane (PubChem CID 89280495) has the molecular formula C29H24F10O4 and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane
• PubChem CID: 89280495
• Molecular Formula: C29H24F10O4
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.15
• IUPAC Name: 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(C(F)(F)Oc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C29H24F10O4/c1-2-3-4-5-15-13-40-27(41-14-15)29(38,39)43-18-11-21(31)25(22(32)12-18)28(36,37)42-17-6-7-19(20(30)10-17)16-8-23(33)26(35)24(34)9-16/h6-12,15,27H,2-5,13-14H2,1H3
• InChIKey: ZZYWIVZGEYUQIU-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane (CID 89280495) is 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C(F)(F)Oc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane?

The InChIKey is ZZYWIVZGEYUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F10O4/c1-2-3-4-5-15-13-40-27(41-14-15)29(38,39)43-18-11-21(31)25(22(32)12-18)28(36,37)42-17-6-7-19(20(30)10-17)16-8-23(33)26(35)24(34)9-16/h6-12,15,27H,2-5,13-14H2,1H3.

What are the key properties of 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane?

2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane has a molecular weight of 626.49 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 89280495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).