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

C17H11ClN2O4 — CID 2504530

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C17H11ClN2O4/c18-14-6-5-13(8-19)15(7-14)20-16(22)10-24-17(23)12-3-1-11(9-21)2-4-12/h1-7,9H,10H2,(H,20,22)
InChIKeyOZEWMNDGXTVOSO-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.82
Rot. Bonds5

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504530) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504530
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C17H11ClN2O4/c18-14-6-5-13(8-19)15(7-14)20-16(22)10-24-17(23)12-3-1-11(9-21)2-4-12/h1-7,9H,10H2,(H,20,22)
InChIKeyOZEWMNDGXTVOSO-UHFFFAOYSA-N
XLogP2.82
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663880
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2391818

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate (CID 2504530) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is OZEWMNDGXTVOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-14-6-5-13(8-19)15(7-14)20-16(22)10-24-17(23)12-3-1-11(9-21)2-4-12/h1-7,9H,10H2,(H,20,22).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 342.74 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).