2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

C36H32F6O3 — CID 59328172

About 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59328172) has the molecular formula C36H32F6O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59328172
• Molecular Formula: C36H32F6O3
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: C=Cc1ccc(-c2ccc(-c3ccc(OC(F)(F)c4c(F)cc(C5OCC(CCCCC)CO5)cc4F)cc3)cc2F)cc1F
• InChI: InChI=1S/C36H32F6O3/c1-3-5-6-7-22-20-43-35(44-21-22)27-18-32(39)34(33(40)19-27)36(41,42)45-28-13-10-24(11-14-28)25-12-15-29(31(38)16-25)26-9-8-23(4-2)30(37)17-26/h4,8-19,22,35H,2-3,5-7,20-21H2,1H3
• InChIKey: VXDQNVRRPMDIBI-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 59328172) is 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is C=Cc1ccc(-c2ccc(-c3ccc(OC(F)(F)c4c(F)cc(C5OCC(CCCCC)CO5)cc4F)cc3)cc2F)cc1F.

What is the InChIKey of 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is VXDQNVRRPMDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O3/c1-3-5-6-7-22-20-43-35(44-21-22)27-18-32(39)34(33(40)19-27)36(41,42)45-28-13-10-24(11-14-28)25-12-15-29(31(38)16-25)26-9-8-23(4-2)30(37)17-26/h4,8-19,22,35H,2-3,5-7,20-21H2,1H3.

What are the key properties of 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 626.64 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).