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

C26H21BrCl2N2O3 — CID 126006683

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

methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 126006683) has the molecular formula C26H21BrCl2N2O3 and a molecular weight of 560.28 g/mol. Its IUPAC name is methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
• PubChem CID: 126006683
• Molecular Formula: C26H21BrCl2N2O3
• Molecular Weight: 560.28 g/mol
• Exact Mass: 558.01
• IUPAC Name: methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O
• InChI: InChI=1S/C26H21BrCl2N2O3/c1-14-11-17(15(2)30(14)20-9-10-21(28)22(29)13-20)12-23-25(32)24(26(33)34-4)16(3)31(23)19-7-5-18(27)6-8-19/h5-13H,1-4H3/b23-12-
• InChIKey: WYLLRAZXKONJEM-FMCGGJTJSA-N
• XLogP: 7.04
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.28
LogP ≤ 5	7.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (CID 126006683) is methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O.

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

The InChIKey is WYLLRAZXKONJEM-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3/c1-14-11-17(15(2)30(14)20-9-10-21(28)22(29)13-20)12-23-25(32)24(26(33)34-4)16(3)31(23)19-7-5-18(27)6-8-19/h5-13H,1-4H3/b23-12-.

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

methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 560.28 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126006683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).