2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane

C36H32F8O3 — CID 59329518

About 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane (PubChem CID 59329518) has the molecular formula C36H32F8O3 and a molecular weight of 664.63 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
• PubChem CID: 59329518
• Molecular Formula: C36H32F8O3
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.22
• IUPAC Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
• SMILES: CCCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C36H32F8O3/c1-2-3-4-5-6-7-21-19-45-35(46-20-21)23-10-8-22(9-11-23)24-12-13-27(28(37)14-24)25-15-29(38)33(30(39)16-25)36(43,44)47-26-17-31(40)34(42)32(41)18-26/h8-18,21,35H,2-7,19-20H2,1H3
• InChIKey: NXJIQWWSUUASLJ-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane (CID 59329518) is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane?

The InChIKey is NXJIQWWSUUASLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F8O3/c1-2-3-4-5-6-7-21-19-45-35(46-20-21)23-10-8-22(9-11-23)24-12-13-27(28(37)14-24)25-15-29(38)33(30(39)16-25)36(43,44)47-26-17-31(40)34(42)32(41)18-26/h8-18,21,35H,2-7,19-20H2,1H3.

What are the key properties of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane?

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane has a molecular weight of 664.63 g/mol, XLogP of 11.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 59329518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).