5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane

C35H28F10O4 — CID 59329327

About 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane

5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane (PubChem CID 59329327) has the molecular formula C35H28F10O4 and a molecular weight of 702.59 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
• PubChem CID: 59329327
• Molecular Formula: C35H28F10O4
• Molecular Weight: 702.59 g/mol
• Exact Mass: 702.18
• IUPAC Name: 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)OC4COC(c5cc(F)c(OC(F)(F)F)c(F)c5)OC4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C35H28F10O4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-25(26(36)12-21)22-13-27(37)31(28(38)14-22)34(41,42)48-24-17-46-33(47-18-24)23-15-29(39)32(30(40)16-23)49-35(43,44)45/h6-16,24,33H,2-5,17-18H2,1H3
• InChIKey: LXYMDFHKGTXORA-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.59
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?

The IUPAC name of 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane (CID 59329327) is 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane.

What is the SMILES notation for 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?

The canonical SMILES for 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)OC4COC(c5cc(F)c(OC(F)(F)F)c(F)c5)OC4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?

The InChIKey is LXYMDFHKGTXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F10O4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-25(26(36)12-21)22-13-27(37)31(28(38)14-22)34(41,42)48-24-17-46-33(47-18-24)23-15-29(39)32(30(40)16-23)49-35(43,44)45/h6-16,24,33H,2-5,17-18H2,1H3.

What are the key properties of 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane?

5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane has a molecular weight of 702.59 g/mol, XLogP of 10.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane is sourced from PubChem (CID 59329327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).