ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate

C16H15ClF3N3O3 — CID 108859150

IUPACethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3/c1-2-26-14(24)5-6-22-9-10(8-21)15(25)23-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,9,22H,2,5-6H2,1H3,(H,23,25)/b10-9-
InChIKeyLYOKLPRCPPPMNI-KTKRTIGZSA-N
MW389.76 g/mol
LogP3.25
Rot. Bonds7

About ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108859150) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108859150
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Nameethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3/c1-2-26-14(24)5-6-22-9-10(8-21)15(25)23-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,9,22H,2,5-6H2,1H3,(H,23,25)/b10-9-
InChIKeyLYOKLPRCPPPMNI-KTKRTIGZSA-N
XLogP3.25
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate with MolForge

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Related Compounds

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-3-[2-(4-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859176
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
(Z)-3-[2-(2-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859168
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859174
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate (CID 108859150) is ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is LYOKLPRCPPPMNI-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-2-26-14(24)5-6-22-9-10(8-21)15(25)23-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,9,22H,2,5-6H2,1H3,(H,23,25)/b10-9-.
What are the key properties of ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 389.76 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108859150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).