1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

C35H26F10O4 — CID 88990816

About 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990816) has the molecular formula C35H26F10O4 and a molecular weight of 700.57 g/mol. Its IUPAC name is 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 88990816
• Molecular Formula: C35H26F10O4
• Molecular Weight: 700.57 g/mol
• Exact Mass: 700.17
• IUPAC Name: 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCCCCC12COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2
• InChI: InChI=1S/C35H26F10O4/c1-2-3-4-7-33-15-46-35(47-16-33,48-17-33)20-12-26(39)31(27(40)13-20)34(44,45)49-21-5-6-22(23(36)14-21)18-8-24(37)30(25(38)9-18)19-10-28(41)32(43)29(42)11-19/h5-6,8-14H,2-4,7,15-17H2,1H3
• InChIKey: YFMFZJULZBYYAF-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.57
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990816) is 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2.

What is the InChIKey of 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is YFMFZJULZBYYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F10O4/c1-2-3-4-7-33-15-46-35(47-16-33,48-17-33)20-12-26(39)31(27(40)13-20)34(44,45)49-21-5-6-22(23(36)14-21)18-8-24(37)30(25(38)9-18)19-10-28(41)32(43)29(42)11-19/h5-6,8-14H,2-4,7,15-17H2,1H3.

What are the key properties of 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 700.57 g/mol, XLogP of 10.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).