[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate

C36H40F11NO4 — CID 146391127

About [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate (PubChem CID 146391127) has the molecular formula C36H40F11NO4 and a molecular weight of 759.70 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
• PubChem CID: 146391127
• Molecular Formula: C36H40F11NO4
• Molecular Weight: 759.70 g/mol
• Exact Mass: 759.28
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC(C)C)c2c1
• InChI: InChI=1S/C36H40F11NO4/c1-6-7-8-9-24-10-13-27(30(18-24)52-36(45,46)47)29-19-25-11-12-26(20-28(25)48(29)21-22(2)3)50-16-14-32(37,38)34(41,42)35(43,44)33(39,40)15-17-51-31(49)23(4)5/h10-13,18-20,22H,4,6-9,14-17,21H2,1-3,5H3
• InChIKey: BXUSLWSEGGBGHL-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.70
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate (CID 146391127) is [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC(C)C)c2c1.

What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?

The InChIKey is BXUSLWSEGGBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F11NO4/c1-6-7-8-9-24-10-13-27(30(18-24)52-36(45,46)47)29-19-25-11-12-26(20-28(25)48(29)21-22(2)3)50-16-14-32(37,38)34(41,42)35(43,44)33(39,40)15-17-51-31(49)23(4)5/h10-13,18-20,22H,4,6-9,14-17,21H2,1-3,5H3.

What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate has a molecular weight of 759.70 g/mol, XLogP of 11.42, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).