[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C16H9Cl2FN2O3 — CID 7826005

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H9Cl2FN2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(19)6-13(12)18/h1-6H,8H2,(H,21,22)
InChIKeyWJRFCLYKAOATTF-UHFFFAOYSA-N
MW367.16 g/mol
LogP3.80
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 7826005) has the molecular formula C16H9Cl2FN2O3 and a molecular weight of 367.16 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID7826005
Molecular FormulaC16H9Cl2FN2O3
Molecular Weight367.16 g/mol
Exact Mass366.00
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H9Cl2FN2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(19)6-13(12)18/h1-6H,8H2,(H,21,22)
InChIKeyWJRFCLYKAOATTF-UHFFFAOYSA-N
XLogP3.80
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663880
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 7826005) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is WJRFCLYKAOATTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(19)6-13(12)18/h1-6H,8H2,(H,21,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 367.16 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 7826005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).