2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

C35H28F10O4 — CID 59329005

About 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329005) has the molecular formula C35H28F10O4 and a molecular weight of 702.59 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329005
• Molecular Formula: C35H28F10O4
• Molecular Weight: 702.59 g/mol
• Exact Mass: 702.18
• IUPAC Name: 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(-c5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C35H28F10O4/c1-2-3-4-5-19-17-46-33(47-18-19)22-14-29(39)32(30(40)15-22)34(41,42)48-24-10-11-25(26(36)16-24)21-12-27(37)31(28(38)13-21)20-6-8-23(9-7-20)49-35(43,44)45/h6-16,19,33H,2-5,17-18H2,1H3
• InChIKey: BINZVYDXHRWUFU-UHFFFAOYSA-N
• XLogP: 10.98
• 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	10.98
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 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 59329005) is 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(-c5ccc(OC(F)(F)F)cc5)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

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

What are the key properties of 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 702.59 g/mol, XLogP of 10.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).