2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

C25H24F8O4 — CID 123484873

About 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 123484873) has the molecular formula C25H24F8O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 123484873
• Molecular Formula: C25H24F8O4
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(OC=CC(F)(F)F)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C25H24F8O4/c1-2-3-4-5-15-13-35-23(36-14-15)16-10-19(27)22(20(28)11-16)25(32,33)37-17-6-7-21(18(26)12-17)34-9-8-24(29,30)31/h6-12,15,23H,2-5,13-14H2,1H3
• InChIKey: LPXNRBHCTBLNCW-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 123484873) is 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(OC=CC(F)(F)F)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is LPXNRBHCTBLNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F8O4/c1-2-3-4-5-15-13-35-23(36-14-15)16-10-19(27)22(20(28)11-16)25(32,33)37-17-6-7-21(18(26)12-17)34-9-8-24(29,30)31/h6-12,15,23H,2-5,13-14H2,1H3.

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

2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 540.45 g/mol, XLogP of 7.93, 10 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-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 123484873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).