[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

C21H13ClF3NO5 — CID 126416799

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c2)o1
InChIInChI=1S/C21H13ClF3NO5/c22-17-6-4-12(18-7-5-15(10-27)31-18)8-16(17)20(29)30-11-19(28)26-14-3-1-2-13(9-14)21(23,24)25/h1-10H,11H2,(H,26,28)
InChIKeyLSNZTXLBPBMITE-UHFFFAOYSA-N
MW451.78 g/mol
LogP5.23
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (PubChem CID 126416799) has the molecular formula C21H13ClF3NO5 and a molecular weight of 451.78 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
PubChem CID126416799
Molecular FormulaC21H13ClF3NO5
Molecular Weight451.78 g/mol
Exact Mass451.04
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c2)o1
InChIInChI=1S/C21H13ClF3NO5/c22-17-6-4-12(18-7-5-15(10-27)31-18)8-16(17)20(29)30-11-19(28)26-14-3-1-2-13(9-14)21(23,24)25/h1-10H,11H2,(H,26,28)
InChIKeyLSNZTXLBPBMITE-UHFFFAOYSA-N
XLogP5.23
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate 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

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126223818
propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126171741
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126159584
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42975524
(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126187834
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126188698
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 3705958
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727233
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2642304
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (CID 126416799) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)c2)o1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The InChIKey is LSNZTXLBPBMITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO5/c22-17-6-4-12(18-7-5-15(10-27)31-18)8-16(17)20(29)30-11-19(28)26-14-3-1-2-13(9-14)21(23,24)25/h1-10H,11H2,(H,26,28).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate has a molecular weight of 451.78 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126416799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).