2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane

C31H42F4O2 — CID 123850574

About 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane

2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane (PubChem CID 123850574) has the molecular formula C31H42F4O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane
• PubChem CID: 123850574
• Molecular Formula: C31H42F4O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane
• SMILES: CC=CC1CCC(C2CCC(C3COC(CCc4cc(F)c(CC=CC(F)F)c(F)c4)OC3)CC2)CC1
• InChI: InChI=1S/C31H42F4O2/c1-2-4-21-7-10-23(11-8-21)24-12-14-25(15-13-24)26-19-36-31(37-20-26)16-9-22-17-28(32)27(29(33)18-22)5-3-6-30(34)35/h2-4,6,17-18,21,23-26,30-31H,5,7-16,19-20H2,1H3
• InChIKey: FTHXOSNWWIFKRY-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	8.44
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-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane?

The IUPAC name of 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane (CID 123850574) is 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane?

The canonical SMILES for 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane is CC=CC1CCC(C2CCC(C3COC(CCc4cc(F)c(CC=CC(F)F)c(F)c4)OC3)CC2)CC1.

What is the InChIKey of 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane?

The InChIKey is FTHXOSNWWIFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F4O2/c1-2-4-21-7-10-23(11-8-21)24-12-14-25(15-13-24)26-19-36-31(37-20-26)16-9-22-17-28(32)27(29(33)18-22)5-3-6-30(34)35/h2-4,6,17-18,21,23-26,30-31H,5,7-16,19-20H2,1H3.

What are the key properties of 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane?

2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane has a molecular weight of 522.67 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4,4-difluorobut-2-enyl)-3,5-difluorophenyl]ethyl]-5-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 123850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).