2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane

C25H21F5O3 — CID 130191378

About 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane (PubChem CID 130191378) has the molecular formula C25H21F5O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
• PubChem CID: 130191378
• Molecular Formula: C25H21F5O3
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
• SMILES: CCC1COC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C25H21F5O3/c1-2-14-11-32-25(33-12-14)17-5-3-16(4-6-17)18-9-21(28)24(22(29)10-18)31-13-15-7-19(26)23(30)20(27)8-15/h3-10,14,25H,2,11-13H2,1H3
• InChIKey: SSSIUSZOENNVEX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	6.70
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-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane?

The IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane (CID 130191378) is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane?

The canonical SMILES for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane is CCC1COC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane?

The InChIKey is SSSIUSZOENNVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5O3/c1-2-14-11-32-25(33-12-14)17-5-3-16(4-6-17)18-9-21(28)24(22(29)10-18)31-13-15-7-19(26)23(30)20(27)8-15/h3-10,14,25H,2,11-13H2,1H3.

What are the key properties of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane?

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane has a molecular weight of 464.43 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 130191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).