[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate

C17H13ClN2O4 — CID 2626302

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-6-5-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-3-11(7-12)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFUMDUKIJNTXEQG-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.02
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626302) 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] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626302
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O4/c1-23-15-6-5-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-3-11(7-12)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyFUMDUKIJNTXEQG-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] 4-cyanobenzoate
CID 2592675
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
N-(5-chloro-2-methoxyphenyl)-2-(4-cyanophenoxy)acetamide
CID 7503472
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate (CID 2626302) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is FUMDUKIJNTXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-23-15-6-5-13(18)8-14(15)20-16(21)10-24-17(22)12-4-2-3-11(7-12)9-19/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-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] 3-cyanobenzoate is sourced from PubChem (CID 2626302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).