ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H22ClN3O4 — CID 126109321

About ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126109321) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126109321
• Molecular Formula: C25H22ClN3O4
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.13
• IUPAC Name: ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)cc1
• InChI: InChI=1S/C25H22ClN3O4/c1-4-33-24(31)17-8-10-20(11-9-17)28-15(2)12-18(16(28)3)13-22-23(30)29(25(32)27-22)21-7-5-6-19(26)14-21/h5-14H,4H2,1-3H3,(H,27,32)/b22-13+
• InChIKey: CDXYFVATANFTGC-LPYMAVHISA-N
• XLogP: 5.02
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	5.02
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': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126109321) is ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)cc1.

What is the InChIKey of ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is CDXYFVATANFTGC-LPYMAVHISA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-4-33-24(31)17-8-10-20(11-9-17)28-15(2)12-18(16(28)3)13-22-23(30)29(25(32)27-22)21-7-5-6-19(26)14-21/h5-14H,4H2,1-3H3,(H,27,32)/b22-13+.

What are the key properties of ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 463.92 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126109321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).