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

C17H13ClN2O4 — CID 2615023

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-7-4-12(18)8-14(15)17(22)24-10-16(21)20-13-5-2-11(9-19)3-6-13/h2-8H,10H2,1H3,(H,20,21)
InChIKeyMHRGCRMJTJQZKT-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.02
Rot. Bonds5

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

[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 2615023) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID2615023
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-7-4-12(18)8-14(15)17(22)24-10-16(21)20-13-5-2-11(9-19)3-6-13/h2-8H,10H2,1H3,(H,20,21)
InChIKeyMHRGCRMJTJQZKT-UHFFFAOYSA-N
XLogP3.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596149
5-chloro-2-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 7893868
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 2615023) is [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is MHRGCRMJTJQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-23-15-7-4-12(18)8-14(15)17(22)24-10-16(21)20-13-5-2-11(9-19)3-6-13/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 344.75 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2615023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).