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

C23H19F7O3 — CID 134386204

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane (PubChem CID 134386204) has the molecular formula C23H19F7O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane
• PubChem CID: 134386204
• Molecular Formula: C23H19F7O3
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.12
• IUPAC Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane
• SMILES: Fc1cc(OC(F)(F)c2c(F)cc(C3=CCC(C4OCCCO4)CC3)cc2F)cc(F)c1F
• InChI: InChI=1S/C23H19F7O3/c24-16-8-14(12-2-4-13(5-3-12)22-31-6-1-7-32-22)9-17(25)20(16)23(29,30)33-15-10-18(26)21(28)19(27)11-15/h2,8-11,13,22H,1,3-7H2
• InChIKey: SDRNYSGYLUCGDR-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	6.46
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 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane (CID 134386204) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane is Fc1cc(OC(F)(F)c2c(F)cc(C3=CCC(C4OCCCO4)CC3)cc2F)cc(F)c1F.

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

The InChIKey is SDRNYSGYLUCGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7O3/c24-16-8-14(12-2-4-13(5-3-12)22-31-6-1-7-32-22)9-17(25)20(16)23(29,30)33-15-10-18(26)21(28)19(27)11-15/h2,8-11,13,22H,1,3-7H2.

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

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane has a molecular weight of 476.39 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane is sourced from PubChem (CID 134386204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).