5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane

C27H24F4O2 — CID 67735532

About 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (PubChem CID 67735532) has the molecular formula C27H24F4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• PubChem CID: 67735532
• Molecular Formula: C27H24F4O2
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.17
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• SMILES: C=CCCC1COC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C27H24F4O2/c1-3-4-5-17-14-32-27(33-15-17)22-13-12-21(25(30)26(22)31)19-9-7-18(8-10-19)20-11-6-16(2)23(28)24(20)29/h3,6-13,17,27H,1,4-5,14-15H2,2H3
• InChIKey: GDDDUXMEHRGRLI-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (CID 67735532) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane is C=CCCC1COC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2F)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The InChIKey is GDDDUXMEHRGRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O2/c1-3-4-5-17-14-32-27(33-15-17)22-13-12-21(25(30)26(22)31)19-9-7-18(8-10-19)20-11-6-16(2)23(28)24(20)29/h3,6-13,17,27H,1,4-5,14-15H2,2H3.

What are the key properties of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane has a molecular weight of 456.48 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67735532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).