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

C36H28F8O3 — CID 59329958

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

2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59329958) has the molecular formula C36H28F8O3 and a molecular weight of 660.60 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329958
• Molecular Formula: C36H28F8O3
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.19
• IUPAC Name: 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(C#Cc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1
• InChI: InChI=1S/C36H28F8O3/c1-2-3-4-5-22-19-45-35(46-20-22)25-13-12-24(28(37)14-25)11-8-21-6-9-23(10-7-21)26-15-29(38)33(30(39)16-26)36(43,44)47-27-17-31(40)34(42)32(41)18-27/h6-7,9-10,12-18,22,35H,2-5,19-20H2,1H3
• InChIKey: OICHCRWRMSLGHS-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	9.96
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 59329958) is 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(C#Cc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)OC1.

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

The InChIKey is OICHCRWRMSLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F8O3/c1-2-3-4-5-22-19-45-35(46-20-22)25-13-12-24(28(37)14-25)11-8-21-6-9-23(10-7-21)26-15-29(38)33(30(39)16-26)36(43,44)47-27-17-31(40)34(42)32(41)18-27/h6-7,9-10,12-18,22,35H,2-5,19-20H2,1H3.

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

2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 660.60 g/mol, XLogP of 9.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).