ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate

C13H10Cl2F3NO3 — CID 3794460

IUPACethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C=C(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H10Cl2F3NO3/c1-2-22-11(20)6-10(13(16,17)18)19-12(21)8-4-3-7(14)5-9(8)15/h3-6H,2H2,1H3,(H,19,21)
InChIKeyGCKFUOMOCOXUNN-UHFFFAOYSA-N
MW356.13 g/mol
LogP3.73
Rot. Bonds4

About ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate

ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate (PubChem CID 3794460) has the molecular formula C13H10Cl2F3NO3 and a molecular weight of 356.13 g/mol. Its IUPAC name is ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate
PubChem CID3794460
Molecular FormulaC13H10Cl2F3NO3
Molecular Weight356.13 g/mol
Exact Mass355.00
IUPAC Nameethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C=C(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H10Cl2F3NO3/c1-2-22-11(20)6-10(13(16,17)18)19-12(21)8-4-3-7(14)5-9(8)15/h3-6H,2H2,1H3,(H,19,21)
InChIKeyGCKFUOMOCOXUNN-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-3-[(2-chlorobenzoyl)amino]-2-butenoate
CID 5310895
ethyl 5-[(2,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70697129
4-chloro-N-[2-oxo-6-(trifluoromethyl)pyran-3-yl]benzamide
CID 12187887
(Z)-Ethyl 3-(4-chlorophenyl)-2-cyano-3-(2,6-difluorobenzamido)acrylate
CID 74766068
Ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
CID 91219126
Ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
(Z)-Ethyl 3-(4-chlorobenzamido)-2-cyano-3-(4-fluorophenyl)acrylate
CID 139075879
3-chloro-N-(5-oxo-2H-furan-3-yl)-4-(trifluoromethyl)benzamide
CID 54421762
Ethyl 3-[cyclopropyl-(2,4-dichloro-5-fluorobenzoyl)amino]prop-2-enoate
CID 175284304
3-Methyl-2-(2',4'-dichlorobenzoyl)-3-isoxazolin-5-one
CID 13423444
(z)-Ethyl 3-(4-chlorobenzamido)but-2-enoate
CID 98075820
Ethyl 5-[(2,4-dichlorobenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
CID 1478555

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate (CID 3794460) is ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate is CCOC(=O)C=C(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate?
The InChIKey is GCKFUOMOCOXUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO3/c1-2-22-11(20)6-10(13(16,17)18)19-12(21)8-4-3-7(14)5-9(8)15/h3-6H,2H2,1H3,(H,19,21).
What are the key properties of ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate?
ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate has a molecular weight of 356.13 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dichlorobenzoyl)amino]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 3794460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).