[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate

C26H28F3NO3 — CID 155630954

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-24(2,3)18-13-11-17(12-14-18)20(15-30)22(32-16-33-23(31)25(4,5)6)19-9-7-8-10-21(19)26(27,28)29/h7-14H,16H2,1-6H3/b22-20-
InChIKeyPKVSLKWVWVBDEV-XDOYNYLZSA-N
MW459.51 g/mol
LogP6.96
Rot. Bonds5

About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 155630954) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate
PubChem CID155630954
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3NO3/c1-24(2,3)18-13-11-17(12-14-18)20(15-30)22(32-16-33-23(31)25(4,5)6)19-9-7-8-10-21(19)26(27,28)29/h7-14H,16H2,1-6H3/b22-20-
InChIKeyPKVSLKWVWVBDEV-XDOYNYLZSA-N
XLogP6.96
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-2-(4-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethenyl] methylsulfanylformate
CID 139973492
2-phenylethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 163644792
2-(4-chlorophenyl)-3-ethylsulfinothioyloxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 141002095
2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 70936336
N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
CID 59073065
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243406
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243357
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methoxyethyl carbonate
CID 155243556
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate (CID 155630954) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is PKVSLKWVWVBDEV-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H28F3NO3/c1-24(2,3)18-13-11-17(12-14-18)20(15-30)22(32-16-33-23(31)25(4,5)6)19-9-7-8-10-21(19)26(27,28)29/h7-14H,16H2,1-6H3/b22-20-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 459.51 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155630954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).