2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

C36H36F8O3 — CID 58077439

About 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (PubChem CID 58077439) has the molecular formula C36H36F8O3 and a molecular weight of 668.67 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• PubChem CID: 58077439
• Molecular Formula: C36H36F8O3
• Molecular Weight: 668.67 g/mol
• Exact Mass: 668.25
• IUPAC Name: 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• SMILES: CCCCCC1CCC(C2COC(c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1
• InChI: InChI=1S/C36H36F8O3/c1-2-3-4-5-21-6-8-22(9-7-21)25-19-45-35(46-20-25)23-10-11-27(29(37)14-23)24-15-30(38)28(31(39)16-24)12-13-36(43,44)47-26-17-32(40)34(42)33(41)18-26/h10-18,21-22,25,35H,2-9,19-20H2,1H3/b13-12+
• InChIKey: UXXXWRUVAJOVRL-OUKQBFOZSA-N
• XLogP: 10.92
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.67
LogP ≤ 5	10.92
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': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (CID 58077439) is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is CCCCCC1CCC(C2COC(c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1.

What is the InChIKey of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The InChIKey is UXXXWRUVAJOVRL-OUKQBFOZSA-N. The full InChI is InChI=1S/C36H36F8O3/c1-2-3-4-5-21-6-8-22(9-7-21)25-19-45-35(46-20-25)23-10-11-27(29(37)14-23)24-15-30(38)28(31(39)16-24)12-13-36(43,44)47-26-17-32(40)34(42)33(41)18-26/h10-18,21-22,25,35H,2-9,19-20H2,1H3/b13-12+.

What are the key properties of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane has a molecular weight of 668.67 g/mol, XLogP of 10.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 58077439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).