1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane

C28H23F7O3 — CID 118634231

About 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634231) has the molecular formula C28H23F7O3 and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
• PubChem CID: 118634231
• Molecular Formula: C28H23F7O3
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
• SMILES: CCCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2
• InChI: InChI=1S/C28H23F7O3/c1-2-7-26-8-9-27(36-14-26,37-15-26)18-5-3-16(4-6-18)17-10-20(29)24(21(30)11-17)28(34,35)38-19-12-22(31)25(33)23(32)13-19/h3-6,10-13H,2,7-9,14-15H2,1H3
• InChIKey: AGBWVHIHOFGHIZ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane (CID 118634231) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane is CCCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2.

What is the InChIKey of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?

The InChIKey is AGBWVHIHOFGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7O3/c1-2-7-26-8-9-27(36-14-26,37-15-26)18-5-3-16(4-6-18)17-10-20(29)24(21(30)11-17)28(34,35)38-19-12-22(31)25(33)23(32)13-19/h3-6,10-13H,2,7-9,14-15H2,1H3.

What are the key properties of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane?

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 540.48 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).