ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

C25H28Cl2N2O3 — CID 3507401

About ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 3507401) has the molecular formula C25H28Cl2N2O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
• PubChem CID: 3507401
• Molecular Formula: C25H28Cl2N2O3
• Molecular Weight: 475.42 g/mol
• Exact Mass: 474.15
• IUPAC Name: ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1cc(C)n(-c2cccc(Cl)c2Cl)c1C
• InChI: InChI=1S/C25H28Cl2N2O3/c1-7-32-25(31)22-17(6)28(13-14(2)3)24(30)19(22)12-18-11-15(4)29(16(18)5)21-10-8-9-20(26)23(21)27/h8-12,14H,7,13H2,1-6H3
• InChIKey: FVMKFEFFOPPXCX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 3507401) is ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1cc(C)n(-c2cccc(Cl)c2Cl)c1C.

What is the InChIKey of ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?

The InChIKey is FVMKFEFFOPPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O3/c1-7-32-25(31)22-17(6)28(13-14(2)3)24(30)19(22)12-18-11-15(4)29(16(18)5)21-10-8-9-20(26)23(21)27/h8-12,14H,7,13H2,1-6H3.

What are the key properties of ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?

ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 475.42 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3507401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).