2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane

C38H41F7O3 — CID 59329641

About 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane

2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 59329641) has the molecular formula C38H41F7O3 and a molecular weight of 678.73 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59329641
• Molecular Formula: C38H41F7O3
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.29
• IUPAC Name: 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
• SMILES: C=CCCc1c(F)cc(-c2ccc(OC(F)(F)c3c(F)cc(C4CCC(C5OCC(CCCCC)CO5)CC4)cc3F)cc2F)cc1F
• InChI: InChI=1S/C38H41F7O3/c1-3-5-7-8-23-21-46-37(47-22-23)25-12-10-24(11-13-25)26-16-34(42)36(35(43)17-26)38(44,45)48-28-14-15-29(33(41)20-28)27-18-31(39)30(9-6-4-2)32(40)19-27/h4,14-20,23-25,37H,2-3,5-13,21-22H2,1H3
• InChIKey: SDGVQSIACKJFME-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane (CID 59329641) is 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane is C=CCCc1c(F)cc(-c2ccc(OC(F)(F)c3c(F)cc(C4CCC(C5OCC(CCCCC)CO5)CC4)cc3F)cc2F)cc1F.

What is the InChIKey of 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

The InChIKey is SDGVQSIACKJFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F7O3/c1-3-5-7-8-23-21-46-37(47-22-23)25-12-10-24(11-13-25)26-16-34(42)36(35(43)17-26)38(44,45)48-28-14-15-29(33(41)20-28)27-18-31(39)30(9-6-4-2)32(40)19-27/h4,14-20,23-25,37H,2-3,5-13,21-22H2,1H3.

What are the key properties of 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane?

2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 678.73 g/mol, XLogP of 11.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59329641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).