5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

C28H25F7O3 — CID 134554690

About 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane

5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (PubChem CID 134554690) has the molecular formula C28H25F7O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
• PubChem CID: 134554690
• Molecular Formula: C28H25F7O3
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.17
• IUPAC Name: 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
• SMILES: CCCCCc1cc(F)c(OCC2COC(c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)OC2)c(F)c1
• InChI: InChI=1S/C28H25F7O3/c1-2-3-4-5-15-6-23(33)27(24(34)7-15)36-12-16-13-37-28(38-14-16)18-10-19(29)25(20(30)11-18)17-8-21(31)26(35)22(32)9-17/h6-11,16,28H,2-5,12-14H2,1H3
• InChIKey: AVXASXAAJOJTOW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?

The IUPAC name of 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane (CID 134554690) is 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane.

What is the SMILES notation for 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?

The canonical SMILES for 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is CCCCCc1cc(F)c(OCC2COC(c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)OC2)c(F)c1.

What is the InChIKey of 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?

The InChIKey is AVXASXAAJOJTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O3/c1-2-3-4-5-15-6-23(33)27(24(34)7-15)36-12-16-13-37-28(38-14-16)18-10-19(29)25(20(30)11-18)17-8-21(31)26(35)22(32)9-17/h6-11,16,28H,2-5,12-14H2,1H3.

What are the key properties of 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane?

5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane has a molecular weight of 542.49 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 134554690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).