[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

C13H13ClN2O4 — CID 8014507

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,16,17)
InChIKeyKNEFJDNRPHWSOM-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.73
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (PubChem CID 8014507) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
PubChem CID8014507
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,16,17)
InChIKeyKNEFJDNRPHWSOM-UHFFFAOYSA-N
XLogP1.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate 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-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate (CID 8014507) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is CCOCC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
The InChIKey is KNEFJDNRPHWSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-19-8-13(18)20-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5H,2,7-8H2,1H3,(H,16,17).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate has a molecular weight of 296.71 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate is sourced from PubChem (CID 8014507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).