1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

C29H25F7O4 — CID 88990884

About 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990884) has the molecular formula C29H25F7O4 and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 88990884
• Molecular Formula: C29H25F7O4
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.16
• IUPAC Name: 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCCCCC12COC(c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(F)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2
• InChI: InChI=1S/C29H25F7O4/c1-2-3-4-9-27-14-37-29(38-15-27,39-16-27)18-5-7-20(22(31)12-18)17-10-24(33)26(25(34)11-17)28(35,36)40-19-6-8-21(30)23(32)13-19/h5-8,10-13H,2-4,9,14-16H2,1H3
• InChIKey: WEJZVXYUJMENFV-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	7.93
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 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990884) is 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

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

The canonical SMILES for 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(F)c(F)c5)c(F)c4)c(F)c3)(OC1)OC2.

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

The InChIKey is WEJZVXYUJMENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7O4/c1-2-3-4-9-27-14-37-29(38-15-27,39-16-27)18-5-7-20(22(31)12-18)17-10-24(33)26(25(34)11-17)28(35,36)40-19-6-8-21(30)23(32)13-19/h5-8,10-13H,2-4,9,14-16H2,1H3.

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

1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 570.50 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).