1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

C29H24F8O4 — CID 88990775

About 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990775) has the molecular formula C29H24F8O4 and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 88990775
• Molecular Formula: C29H24F8O4
• Molecular Weight: 588.49 g/mol
• Exact Mass: 588.15
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-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(F)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2
• InChI: InChI=1S/C29H24F8O4/c1-2-3-4-7-27-13-38-29(39-14-27,40-15-27)17-10-21(31)25(22(32)11-17)28(36,37)41-18-5-6-19(20(30)12-18)16-8-23(33)26(35)24(34)9-16/h5-6,8-12H,2-4,7,13-15H2,1H3
• InChIKey: INWWUMGJLQSTAR-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	8.07
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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990775) is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

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

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-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(F)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2.

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

The InChIKey is INWWUMGJLQSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F8O4/c1-2-3-4-7-27-13-38-29(39-14-27,40-15-27)17-10-21(31)25(22(32)11-17)28(36,37)41-18-5-6-19(20(30)12-18)16-8-23(33)26(35)24(34)9-16/h5-6,8-12H,2-4,7,13-15H2,1H3.

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

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 588.49 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).