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

C29H27F9O3 — CID 122577072

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

5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane (PubChem CID 122577072) has the molecular formula C29H27F9O3 and a molecular weight of 594.51 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 122577072
• Molecular Formula: C29H27F9O3
• Molecular Weight: 594.51 g/mol
• Exact Mass: 594.18
• IUPAC Name: 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane
• SMILES: C=CCCC1COC(C2CCC(/C(F)=C(\F)c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C29H27F9O3/c1-2-3-4-15-13-39-28(40-14-15)17-7-5-16(6-8-17)25(34)26(35)18-9-20(30)24(21(31)10-18)29(37,38)41-19-11-22(32)27(36)23(33)12-19/h2,9-12,15-17,28H,1,3-8,13-14H2/b26-25+
• InChIKey: KKYHPAAYXXWCJQ-OCEACIFDSA-N
• XLogP: 8.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	8.88
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'}

Frequently Asked Questions

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

The IUPAC name of 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane (CID 122577072) is 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane.

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

The canonical SMILES for 5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(/C(F)=C(\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-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane?

The InChIKey is KKYHPAAYXXWCJQ-OCEACIFDSA-N. The full InChI is InChI=1S/C29H27F9O3/c1-2-3-4-15-13-39-28(40-14-15)17-7-5-16(6-8-17)25(34)26(35)18-9-20(30)24(21(31)10-18)29(37,38)41-19-11-22(32)27(36)23(33)12-19/h2,9-12,15-17,28H,1,3-8,13-14H2/b26-25+.

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

5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 594.51 g/mol, XLogP of 8.88, 9 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-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 122577072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).