[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C21H22ClN3O4 — CID 7769578

IUPAC[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C21H22ClN3O4/c1-14-9-16(15(2)25(14)7-8-28-3)10-17(12-23)21(27)29-13-20(26)24-19-6-4-5-18(22)11-19/h4-6,9-11H,7-8,13H2,1-3H3,(H,24,26)/b17-10+
InChIKeyYPMSEWCTLMKTIR-LICLKQGHSA-N
MW415.88 g/mol
LogP3.49
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7769578) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7769578
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C21H22ClN3O4/c1-14-9-16(15(2)25(14)7-8-28-3)10-17(12-23)21(27)29-13-20(26)24-19-6-4-5-18(22)11-19/h4-6,9-11H,7-8,13H2,1-3H3,(H,24,26)/b17-10+
InChIKeyYPMSEWCTLMKTIR-LICLKQGHSA-N
XLogP3.49
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2571046
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[2-oxo-2-(propylamino)ethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 71954387
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 6218399
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309917
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252409
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5244661
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6183216
[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309847
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3441272
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769423

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7769578) is [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is YPMSEWCTLMKTIR-LICLKQGHSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-14-9-16(15(2)25(14)7-8-28-3)10-17(12-23)21(27)29-13-20(26)24-19-6-4-5-18(22)11-19/h4-6,9-11H,7-8,13H2,1-3H3,(H,24,26)/b17-10+.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 415.88 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7769578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).