[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate

C34H36F11NO4 — CID 146391136

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1
InChIInChI=1S/C34H36F11NO4/c1-5-7-8-9-22-10-13-25(28(18-22)50-34(43,44)45)27-19-23-11-12-24(20-26(23)46(27)21(3)4)48-16-14-30(35,36)32(39,40)33(41,42)31(37,38)15-17-49-29(47)6-2/h6,10-13,18-21H,2,5,7-9,14-17H2,1,3-4H3
InChIKeyWJCMMXAJUWYSCN-UHFFFAOYSA-N
MW731.64 g/mol
LogP10.95
Rot. Bonds18

About [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate (PubChem CID 146391136) has the molecular formula C34H36F11NO4 and a molecular weight of 731.64 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate
PubChem CID146391136
Molecular FormulaC34H36F11NO4
Molecular Weight731.64 g/mol
Exact Mass731.25
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1
InChIInChI=1S/C34H36F11NO4/c1-5-7-8-9-22-10-13-25(28(18-22)50-34(43,44)45)27-19-23-11-12-24(20-26(23)46(27)21(3)4)48-16-14-30(35,36)32(39,40)33(41,42)31(37,38)15-17-49-29(47)6-2/h6,10-13,18-21H,2,5,7-9,14-17H2,1,3-4H3
InChIKeyWJCMMXAJUWYSCN-UHFFFAOYSA-N
XLogP10.95
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.64
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate (CID 146391136) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate?
The InChIKey is WJCMMXAJUWYSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F11NO4/c1-5-7-8-9-22-10-13-25(28(18-22)50-34(43,44)45)27-19-23-11-12-24(20-26(23)46(27)21(3)4)48-16-14-30(35,36)32(39,40)33(41,42)31(37,38)15-17-49-29(47)6-2/h6,10-13,18-21H,2,5,7-9,14-17H2,1,3-4H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate has a molecular weight of 731.64 g/mol, XLogP of 10.95, 18 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-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxyoctyl] prop-2-enoate is sourced from PubChem (CID 146391136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).