5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane

C29H27F11O3 — CID 122577054

About 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane

5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane (PubChem CID 122577054) has the molecular formula C29H27F11O3 and a molecular weight of 632.51 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 122577054
• Molecular Formula: C29H27F11O3
• Molecular Weight: 632.51 g/mol
• Exact Mass: 632.18
• IUPAC Name: 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane
• SMILES: C=CCCC1COC(C2CCC(C(F)(F)C(F)(F)c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C29H27F11O3/c1-2-3-4-15-13-41-26(42-14-15)16-5-7-17(8-6-16)27(35,36)28(37,38)18-9-20(30)24(21(31)10-18)29(39,40)43-19-11-22(32)25(34)23(33)12-19/h2,9-12,15-17,26H,1,3-8,13-14H2
• InChIKey: HAGHQMNUNQXOIS-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.51
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane (CID 122577054) is 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(C(F)(F)C(F)(F)c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane?

The InChIKey is HAGHQMNUNQXOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F11O3/c1-2-3-4-15-13-41-26(42-14-15)16-5-7-17(8-6-16)27(35,36)28(37,38)18-9-20(30)24(21(31)10-18)29(39,40)43-19-11-22(32)25(34)23(33)12-19/h2,9-12,15-17,26H,1,3-8,13-14H2.

What are the key properties of 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane?

5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane has a molecular weight of 632.51 g/mol, XLogP of 9.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 122577054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).