[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

C21H16ClN3O3 — CID 46694690

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1-n1cccc1
InChIInChI=1S/C21H16ClN3O3/c1-14-4-5-15(10-19(14)25-8-2-3-9-25)21(27)28-13-20(26)24-17-7-6-16(12-23)18(22)11-17/h2-11H,13H2,1H3,(H,24,26)
InChIKeyGRLWBYXSVKDUSA-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.11
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (PubChem CID 46694690) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
PubChem CID46694690
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1-n1cccc1
InChIInChI=1S/C21H16ClN3O3/c1-14-4-5-15(10-19(14)25-8-2-3-9-25)21(27)28-13-20(26)24-17-7-6-16(12-23)18(22)11-17/h2-11H,13H2,1H3,(H,24,26)
InChIKeyGRLWBYXSVKDUSA-UHFFFAOYSA-N
XLogP4.11
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
[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-(cyclopropanecarbonylamino)benzoate
CID 32960391
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate (CID 46694690) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1-n1cccc1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The InChIKey is GRLWBYXSVKDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-14-4-5-15(10-19(14)25-8-2-3-9-25)21(27)28-13-20(26)24-17-7-6-16(12-23)18(22)11-17/h2-11H,13H2,1H3,(H,24,26).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate has a molecular weight of 393.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 46694690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).