[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate

C17H13ClN2O3 — CID 8708615

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H13ClN2O3/c1-11-3-2-4-12(7-11)17(22)23-10-16(21)20-14-6-5-13(9-19)15(18)8-14/h2-8H,10H2,1H3,(H,20,21)
InChIKeyAIHBLFRVIPAULU-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.32
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 8708615) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
PubChem CID8708615
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H13ClN2O3/c1-11-3-2-4-12(7-11)17(22)23-10-16(21)20-14-6-5-13(9-19)15(18)8-14/h2-8H,10H2,1H3,(H,20,21)
InChIKeyAIHBLFRVIPAULU-UHFFFAOYSA-N
XLogP3.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960391
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694690
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46613897
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate (CID 8708615) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is AIHBLFRVIPAULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-3-2-4-12(7-11)17(22)23-10-16(21)20-14-6-5-13(9-19)15(18)8-14/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 328.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 8708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).