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

C26H31ClN2O4 — CID 126062357

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

ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 126062357) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
• PubChem CID: 126062357
• Molecular Formula: C26H31ClN2O4
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.20
• IUPAC Name: ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-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=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C
• InChI: InChI=1S/C26H31ClN2O4/c1-8-33-26(31)24-18(6)28(14-15(2)3)25(30)21(24)12-19-11-16(4)29(17(19)5)20-9-10-23(32-7)22(27)13-20/h9-13,15H,8,14H2,1-7H3/b21-12-
• InChIKey: QNLUQHMXSBHULH-MTJSOVHGSA-N
• XLogP: 5.47
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 126062357) is ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-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=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C.

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

The InChIKey is QNLUQHMXSBHULH-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-8-33-26(31)24-18(6)28(14-15(2)3)25(30)21(24)12-19-11-16(4)29(17(19)5)20-9-10-23(32-7)22(27)13-20/h9-13,15H,8,14H2,1-7H3/b21-12-.

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

ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 471.00 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126062357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).