2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane

C25H31F5O2 — CID 118594125

About 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane

2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594125) has the molecular formula C25H31F5O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane
• PubChem CID: 118594125
• Molecular Formula: C25H31F5O2
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.22
• IUPAC Name: 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane
• SMILES: C=CCCc1ccc(C2CCC(/C(F)=C(\F)C3OCC(F)(CCC)CO3)CC2)c(F)c1F
• InChI: InChI=1S/C25H31F5O2/c1-3-5-6-17-11-12-19(22(28)20(17)26)16-7-9-18(10-8-16)21(27)23(29)24-31-14-25(30,13-4-2)15-32-24/h3,11-12,16,18,24H,1,4-10,13-15H2,2H3/b23-21+
• InChIKey: LDHOLSJUOPCZIO-XTQSDGFTSA-N
• XLogP: 7.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	7.39
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 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane?

The IUPAC name of 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594125) is 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane.

What is the SMILES notation for 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane?

The canonical SMILES for 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane is C=CCCc1ccc(C2CCC(/C(F)=C(\F)C3OCC(F)(CCC)CO3)CC2)c(F)c1F.

What is the InChIKey of 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane?

The InChIKey is LDHOLSJUOPCZIO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H31F5O2/c1-3-5-6-17-11-12-19(22(28)20(17)26)16-7-9-18(10-8-16)21(27)23(29)24-31-14-25(30,13-4-2)15-32-24/h3,11-12,16,18,24H,1,4-10,13-15H2,2H3/b23-21+.

What are the key properties of 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane?

2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 458.51 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).