5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane

C30H26F6O3 — CID 145009741

About 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane

5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane (PubChem CID 145009741) has the molecular formula C30H26F6O3 and a molecular weight of 548.52 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane.

Molecular Properties

• Compound Name: 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
• PubChem CID: 145009741
• Molecular Formula: C30H26F6O3
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.18
• IUPAC Name: 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
• SMILES: CC.Cc1ccc(-c2cc(F)c(OCC3COC(c4cc(F)c5c(F)c(F)c(F)cc5c4)OC3)c(F)c2)cc1
• InChI: InChI=1S/C28H20F6O3.C2H6/c1-14-2-4-16(5-3-14)17-7-22(31)27(23(32)8-17)35-11-15-12-36-28(37-13-15)19-6-18-9-21(30)25(33)26(34)24(18)20(29)10-19;1-2/h2-10,15,28H,11-13H2,1H3;1-2H3
• InChIKey: OXCRZAUVGLIXSM-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane?

The IUPAC name of 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane (CID 145009741) is 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane.

What is the SMILES notation for 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane?

The canonical SMILES for 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane is CC.Cc1ccc(-c2cc(F)c(OCC3COC(c4cc(F)c5c(F)c(F)c(F)cc5c4)OC3)c(F)c2)cc1.

What is the InChIKey of 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane?

The InChIKey is OXCRZAUVGLIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O3.C2H6/c1-14-2-4-16(5-3-14)17-7-22(31)27(23(32)8-17)35-11-15-12-36-28(37-13-15)19-6-18-9-21(30)25(33)26(34)24(18)20(29)10-19;1-2/h2-10,15,28H,11-13H2,1H3;1-2H3.

What are the key properties of 5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane?

5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane has a molecular weight of 548.52 g/mol, XLogP of 8.42, 5 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-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane is sourced from PubChem (CID 145009741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).