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

C31H32F9NO4 — CID 146390979

IUPAC[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1
InChIInChI=1S/C31H32F9NO4/c1-5-7-8-9-20-10-13-23(26(14-20)45-31(38,39)40)25-15-21-11-12-22(16-24(21)41(25)19(3)4)43-17-28(32,33)30(36,37)29(34,35)18-44-27(42)6-2/h6,10-16,19H,2,5,7-9,17-18H2,1,3-4H3
InChIKeyXBRJWIMGUJOUPX-UHFFFAOYSA-N
MW653.58 g/mol
LogP9.53
Rot. Bonds15

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

[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate (PubChem CID 146390979) has the molecular formula C31H32F9NO4 and a molecular weight of 653.58 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
PubChem CID146390979
Molecular FormulaC31H32F9NO4
Molecular Weight653.58 g/mol
Exact Mass653.22
IUPAC Name[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1
InChIInChI=1S/C31H32F9NO4/c1-5-7-8-9-20-10-13-23(26(14-20)45-31(38,39)40)25-15-21-11-12-22(16-24(21)41(25)19(3)4)43-17-28(32,33)30(36,37)29(34,35)18-44-27(42)6-2/h6,10-16,19H,2,5,7-9,17-18H2,1,3-4H3
InChIKeyXBRJWIMGUJOUPX-UHFFFAOYSA-N
XLogP9.53
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 59.53
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 [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate with MolForge

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Related Compounds

[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[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
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
CID 158932710
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate?
The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate (CID 146390979) is [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate?
The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1.
What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate?
The InChIKey is XBRJWIMGUJOUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F9NO4/c1-5-7-8-9-20-10-13-23(26(14-20)45-31(38,39)40)25-15-21-11-12-22(16-24(21)41(25)19(3)4)43-17-28(32,33)30(36,37)29(34,35)18-44-27(42)6-2/h6,10-16,19H,2,5,7-9,17-18H2,1,3-4H3.
What are the key properties of [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate?
[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate has a molecular weight of 653.58 g/mol, XLogP of 9.53, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate is sourced from PubChem (CID 146390979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).