[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate

C32H40F3NO3 — CID 146390784

IUPAC[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)22(4)5)38-20-24(19-32(33,34)35)21-39-31(37)8-3/h8,12-18,22,24H,3,6-7,9-11,19-21H2,1-2,4-5H3
InChIKeyFENOWLFHJTXGAE-UHFFFAOYSA-N
MW543.67 g/mol
LogP8.86
Rot. Bonds14

About [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate

[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (PubChem CID 146390784) has the molecular formula C32H40F3NO3 and a molecular weight of 543.67 g/mol. Its IUPAC name is [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
PubChem CID146390784
Molecular FormulaC32H40F3NO3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)22(4)5)38-20-24(19-32(33,34)35)21-39-31(37)8-3/h8,12-18,22,24H,3,6-7,9-11,19-21H2,1-2,4-5H3
InChIKeyFENOWLFHJTXGAE-UHFFFAOYSA-N
XLogP8.86
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[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
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146391103
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
CID 158932710
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The IUPAC name of [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (CID 146390784) is [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The InChIKey is FENOWLFHJTXGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3NO3/c1-6-9-10-11-23-12-15-28(25(7-2)16-23)30-17-26-13-14-27(18-29(26)36(30)22(4)5)38-20-24(19-32(33,34)35)21-39-31(37)8-3/h8,12-18,22,24H,3,6-7,9-11,19-21H2,1-2,4-5H3.
What are the key properties of [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate has a molecular weight of 543.67 g/mol, XLogP of 8.86, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate is sourced from PubChem (CID 146390784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).