ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H22ClN3O3 — CID 92947739

About ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 92947739) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 92947739
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)c2C)c1
• InChI: InChI=1S/C25H22ClN3O3/c1-4-32-25(31)18-7-5-10-23(13-18)29-16(2)11-19(17(29)3)12-20(15-27)24(30)28-22-9-6-8-21(26)14-22/h5-14H,4H2,1-3H3,(H,28,30)/b20-12-
• InChIKey: POSWGFUFOHLSOR-NDENLUEZSA-N
• XLogP: 5.47
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 92947739) is ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3)c2C)c1.

What is the InChIKey of ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is POSWGFUFOHLSOR-NDENLUEZSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-4-32-25(31)18-7-5-10-23(13-18)29-16(2)11-19(17(29)3)12-20(15-27)24(30)28-22-9-6-8-21(26)14-22/h5-14H,4H2,1-3H3,(H,28,30)/b20-12-.

What are the key properties of ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 447.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 92947739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).