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

C22H15ClN2O3 — CID 4858479

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H15ClN2O3/c23-19-11-10-18(13-24)20(12-19)25-21(26)14-28-22(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,14H2,(H,25,26)
InChIKeyAJIHUHFMGCQWCW-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.67
Rot. Bonds5

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 4858479) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
PubChem CID4858479
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H15ClN2O3/c23-19-11-10-18(13-24)20(12-19)25-21(26)14-28-22(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,14H2,(H,25,26)
InChIKeyAJIHUHFMGCQWCW-UHFFFAOYSA-N
XLogP4.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 4802550
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 23933241
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate (CID 4858479) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is AJIHUHFMGCQWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-19-11-10-18(13-24)20(12-19)25-21(26)14-28-22(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,14H2,(H,25,26).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 390.83 g/mol, XLogP of 4.67, 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-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 4858479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).