methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C26H22Cl2N2O3 — CID 126024438

About methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126024438) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126024438
• Molecular Formula: C26H22Cl2N2O3
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.10
• IUPAC Name: methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C
• InChI: InChI=1S/C26H22Cl2N2O3/c1-15-13-18(16(2)29(15)23-8-6-5-7-22(23)28)14-21-24(26(32)33-4)17(3)30(25(21)31)20-11-9-19(27)10-12-20/h5-14H,1-4H3/b21-14-
• InChIKey: VZLOJFOYPXBXKG-STZFKDTASA-N
• XLogP: 6.28
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	6.28
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 methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126024438) is methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C.

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

The InChIKey is VZLOJFOYPXBXKG-STZFKDTASA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-15-13-18(16(2)29(15)23-8-6-5-7-22(23)28)14-21-24(26(32)33-4)17(3)30(25(21)31)20-11-9-19(27)10-12-20/h5-14H,1-4H3/b21-14-.

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

methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126024438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).