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

C31H43F3O2 — CID 123490034

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

2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 123490034) has the molecular formula C31H43F3O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
• PubChem CID: 123490034
• Molecular Formula: C31H43F3O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
• SMILES: C=CCCc1ccc(C2CCC(C=CC3CCC(C4OCC(F)(CCC)CO4)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C31H43F3O2/c1-3-5-6-25-17-18-27(29(33)28(25)32)24-13-9-22(10-14-24)7-8-23-11-15-26(16-12-23)30-35-20-31(34,19-4-2)21-36-30/h3,7-8,17-18,22-24,26,30H,1,4-6,9-16,19-21H2,2H3
• InChIKey: NQZCHRSZJPHJLN-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	8.60
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-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 123490034) is 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is C=CCCc1ccc(C2CCC(C=CC3CCC(C4OCC(F)(CCC)CO4)CC3)CC2)c(F)c1F.

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

The InChIKey is NQZCHRSZJPHJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3O2/c1-3-5-6-25-17-18-27(29(33)28(25)32)24-13-9-22(10-14-24)7-8-23-11-15-26(16-12-23)30-35-20-31(34,19-4-2)21-36-30/h3,7-8,17-18,22-24,26,30H,1,4-6,9-16,19-21H2,2H3.

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

2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 504.68 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 123490034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).