5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane

C24H21F7O3 — CID 123736999

About 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane

5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane (PubChem CID 123736999) has the molecular formula C24H21F7O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane
• PubChem CID: 123736999
• Molecular Formula: C24H21F7O3
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.14
• IUPAC Name: 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane
• SMILES: CC=CC(F)=C(F)c1ccc(C2COC(CCc3cc(F)c(OC(F)(F)F)c(F)c3)OC2)cc1
• InChI: InChI=1S/C24H21F7O3/c1-2-3-18(25)22(28)16-7-5-15(6-8-16)17-12-32-21(33-13-17)9-4-14-10-19(26)23(20(27)11-14)34-24(29,30)31/h2-3,5-8,10-11,17,21H,4,9,12-13H2,1H3
• InChIKey: MDXDMQOBJGMPIS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane?

The IUPAC name of 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane (CID 123736999) is 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane is CC=CC(F)=C(F)c1ccc(C2COC(CCc3cc(F)c(OC(F)(F)F)c(F)c3)OC2)cc1.

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

The InChIKey is MDXDMQOBJGMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7O3/c1-2-3-18(25)22(28)16-7-5-15(6-8-16)17-12-32-21(33-13-17)9-4-14-10-19(26)23(20(27)11-14)34-24(29,30)31/h2-3,5-8,10-11,17,21H,4,9,12-13H2,1H3.

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

5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane has a molecular weight of 490.42 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 123736999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).