ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate

C21H18F3N3O3 — CID 108823087

IUPACethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-2-30-20(29)15-9-7-14(8-10-15)12-26-13-16(11-25)19(28)27-18-6-4-3-5-17(18)21(22,23)24/h3-10,13,26H,2,12H2,1H3,(H,27,28)/b16-13-
InChIKeyYFRUIGSLMIYJME-SSZFMOIBSA-N
MW417.39 g/mol
LogP4.02
Rot. Bonds7

About ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate

ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate (PubChem CID 108823087) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
PubChem CID108823087
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Nameethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-2-30-20(29)15-9-7-14(8-10-15)12-26-13-16(11-25)19(28)27-18-6-4-3-5-17(18)21(22,23)24/h3-10,13,26H,2,12H2,1H3,(H,27,28)/b16-13-
InChIKeyYFRUIGSLMIYJME-SSZFMOIBSA-N
XLogP4.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]amino]methyl]benzoate
CID 108829786
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate (CID 108823087) is ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate?
The InChIKey is YFRUIGSLMIYJME-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-30-20(29)15-9-7-14(8-10-15)12-26-13-16(11-25)19(28)27-18-6-4-3-5-17(18)21(22,23)24/h3-10,13,26H,2,12H2,1H3,(H,27,28)/b16-13-.
What are the key properties of ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate?
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate has a molecular weight of 417.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate is sourced from PubChem (CID 108823087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).