2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane

C27H38F2O4 — CID 20599515

About 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599515) has the molecular formula C27H38F2O4 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
• PubChem CID: 20599515
• Molecular Formula: C27H38F2O4
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.27
• IUPAC Name: 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
• SMILES: CCCC1COC(C2COC(C3CCC(c4ccc(CCC=C(F)F)cc4)CC3)OC2)OC1
• InChI: InChI=1S/C27H38F2O4/c1-2-4-20-15-30-27(31-16-20)24-17-32-26(33-18-24)23-13-11-22(12-14-23)21-9-7-19(8-10-21)5-3-6-25(28)29/h6-10,20,22-24,26-27H,2-5,11-18H2,1H3
• InChIKey: SIRZGQGUFVCLOB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane?

The IUPAC name of 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599515) is 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane?

The canonical SMILES for 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCC1COC(C2COC(C3CCC(c4ccc(CCC=C(F)F)cc4)CC3)OC2)OC1.

What is the InChIKey of 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane?

The InChIKey is SIRZGQGUFVCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O4/c1-2-4-20-15-30-27(31-16-20)24-17-32-26(33-18-24)23-13-11-22(12-14-23)21-9-7-19(8-10-21)5-3-6-25(28)29/h6-10,20,22-24,26-27H,2-5,11-18H2,1H3.

What are the key properties of 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane?

2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 464.59 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).