[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate

C16H9ClF2N2O3 — CID 7764075

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H9ClF2N2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(18)6-13(12)19/h1-6H,8H2,(H,21,22)
InChIKeyBXNUCSWWJSCORT-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.29
Rot. Bonds4

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 7764075) has the molecular formula C16H9ClF2N2O3 and a molecular weight of 350.71 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID7764075
Molecular FormulaC16H9ClF2N2O3
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H9ClF2N2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(18)6-13(12)19/h1-6H,8H2,(H,21,22)
InChIKeyBXNUCSWWJSCORT-UHFFFAOYSA-N
XLogP3.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663880
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 7764075) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is BXNUCSWWJSCORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N2O3/c17-10-2-1-9(7-20)14(5-10)21-15(22)8-24-16(23)12-4-3-11(18)6-13(12)19/h1-6H,8H2,(H,21,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 350.71 g/mol, XLogP of 3.29, 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] 2,4-difluorobenzoate is sourced from PubChem (CID 7764075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).