[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C22H14ClFN2O3 — CID 7522846

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H14ClFN2O3/c23-15-9-10-19(24)20(11-15)26-21(27)13-29-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-25/h1-11H,13H2,(H,26,27)
InChIKeyDXFQSJYARZUZTE-UHFFFAOYSA-N
MW408.82 g/mol
LogP4.81
Rot. Bonds5

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 7522846) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID7522846
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H14ClFN2O3/c23-15-9-10-19(24)20(11-15)26-21(27)13-29-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-25/h1-11H,13H2,(H,26,27)
InChIKeyDXFQSJYARZUZTE-UHFFFAOYSA-N
XLogP4.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 7522846) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is DXFQSJYARZUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c23-15-9-10-19(24)20(11-15)26-21(27)13-29-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-25/h1-11H,13H2,(H,26,27).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 408.82 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).