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

C48H32F16O6 — CID 144764097

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 144764097) has the molecular formula C48H32F16O6 and a molecular weight of 1008.75 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
• PubChem CID: 144764097
• Molecular Formula: C48H32F16O6
• Molecular Weight: 1008.75 g/mol
• Exact Mass: 1008.19
• IUPAC Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
• SMILES: CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/2C24H16F8O3/c2*1-11-9-33-23(34-10-11)12-2-3-15(16(25)4-12)13-5-17(26)21(18(27)6-13)24(31,32)35-14-7-19(28)22(30)20(29)8-14/h2*2-8,11,23H,9-10H2,1H3
• InChIKey: ZTYQADQRVNLYRW-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.75
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (CID 144764097) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

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

The InChIKey is ZTYQADQRVNLYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H16F8O3/c2*1-11-9-33-23(34-10-11)12-2-3-15(16(25)4-12)13-5-17(26)21(18(27)6-13)24(31,32)35-14-7-19(28)22(30)20(29)8-14/h2*2-8,11,23H,9-10H2,1H3.

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 1008.75 g/mol, XLogP of 14.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 144764097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).