1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

C29H23F7O5 — CID 118683894

About 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 118683894) has the molecular formula C29H23F7O5 and a molecular weight of 584.48 g/mol. Its IUPAC name is 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 118683894
• Molecular Formula: C29H23F7O5
• Molecular Weight: 584.48 g/mol
• Exact Mass: 584.14
• IUPAC Name: 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCC12COC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(O/C=C(\C)F)c(F)c5)c(F)c4)cc3)(OC1)OC2
• InChI: InChI=1S/C29H23F7O5/c1-3-27-13-38-29(39-14-27,40-15-27)19-6-4-17(5-7-19)18-8-21(31)25(22(32)9-18)28(35,36)41-20-10-23(33)26(24(34)11-20)37-12-16(2)30/h4-12H,3,13-15H2,1-2H3/b16-12+
• InChIKey: QIJURFNNBAKPSU-FOWTUZBSSA-N
• XLogP: 7.83
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 118683894) is 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane is CCC12COC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(O/C=C(\C)F)c(F)c5)c(F)c4)cc3)(OC1)OC2.

What is the InChIKey of 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is QIJURFNNBAKPSU-FOWTUZBSSA-N. The full InChI is InChI=1S/C29H23F7O5/c1-3-27-13-38-29(39-14-27,40-15-27)19-6-4-17(5-7-19)18-8-21(31)25(22(32)9-18)28(35,36)41-20-10-23(33)26(24(34)11-20)37-12-16(2)30/h4-12H,3,13-15H2,1-2H3/b16-12+.

What are the key properties of 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?

1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 584.48 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118683894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).