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

C26H21Cl3N2O3 — CID 126060613

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

methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126060613) has the molecular formula C26H21Cl3N2O3 and a molecular weight of 515.82 g/mol. Its IUPAC name is methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126060613
• Molecular Formula: C26H21Cl3N2O3
• Molecular Weight: 515.82 g/mol
• Exact Mass: 514.06
• IUPAC Name: methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1cc(C)n(-c2cccc(Cl)c2Cl)c1C
• InChI: InChI=1S/C26H21Cl3N2O3/c1-14-12-17(15(2)30(14)22-11-7-9-20(28)24(22)29)13-18-23(26(33)34-4)16(3)31(25(18)32)21-10-6-5-8-19(21)27/h5-13H,1-4H3/b18-13-
• InChIKey: IBRAWEYVRUIEBY-AQTBWJFISA-N
• XLogP: 6.93
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.82
LogP ≤ 5	6.93
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-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126060613) is methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1cc(C)n(-c2cccc(Cl)c2Cl)c1C.

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

The InChIKey is IBRAWEYVRUIEBY-AQTBWJFISA-N. The full InChI is InChI=1S/C26H21Cl3N2O3/c1-14-12-17(15(2)30(14)22-11-7-9-20(28)24(22)29)13-18-23(26(33)34-4)16(3)31(25(18)32)21-10-6-5-8-19(21)27/h5-13H,1-4H3/b18-13-.

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

methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 515.82 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126060613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).