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

C26H18F8O3 — CID 121404000

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

5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 121404000) has the molecular formula C26H18F8O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
• PubChem CID: 121404000
• Molecular Formula: C26H18F8O3
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.11
• IUPAC Name: 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
• SMILES: Fc1cc(C2OCC(C3CC3)CO2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H18F8O3/c27-18-5-13(25-35-10-15(11-36-25)12-1-2-12)3-4-17(18)14-6-19(28)23(20(29)7-14)26(33,34)37-16-8-21(30)24(32)22(31)9-16/h3-9,12,15,25H,1-2,10-11H2
• InChIKey: CEBFPVDASHBCNX-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane (CID 121404000) is 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane.

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

The canonical SMILES for 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane is Fc1cc(C2OCC(C3CC3)CO2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

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

The InChIKey is CEBFPVDASHBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F8O3/c27-18-5-13(25-35-10-15(11-36-25)12-1-2-12)3-4-17(18)14-6-19(28)23(20(29)7-14)26(33,34)37-16-8-21(30)24(32)22(31)9-16/h3-9,12,15,25H,1-2,10-11H2.

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

5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 530.41 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 121404000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).