[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate

C17H13ClN2O4 — CID 2592675

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-7-6-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyDOKNKQFOWFJPHJ-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.02
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592675) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592675
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-7-6-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyDOKNKQFOWFJPHJ-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

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
N-(5-chloro-2-methoxyphenyl)-2-(4-cyanophenoxy)acetamide
CID 7503472
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate
CID 7716966
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23831428
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194709
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2592675) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DOKNKQFOWFJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-23-15-7-6-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-11(9-19)3-5-12/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate 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-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).