methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C28H22Cl3N3O6 — CID 126020429

About methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126020429) has the molecular formula C28H22Cl3N3O6 and a molecular weight of 602.86 g/mol. Its IUPAC name is methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126020429
• Molecular Formula: C28H22Cl3N3O6
• Molecular Weight: 602.86 g/mol
• Exact Mass: 601.06
• IUPAC Name: methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C28H22Cl3N3O6/c1-14-4-6-17(11-22(14)30)34-15(2)24(28(38)39-3)20(27(34)37)12-18-7-8-19(40-18)13-32-25(35)26(36)33-16-5-9-21(29)23(31)10-16/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36)/b20-12+
• InChIKey: WGEDANJWNJXTNW-UDWIEESQSA-N
• XLogP: 5.68
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126020429) is methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is WGEDANJWNJXTNW-UDWIEESQSA-N. The full InChI is InChI=1S/C28H22Cl3N3O6/c1-14-4-6-17(11-22(14)30)34-15(2)24(28(38)39-3)20(27(34)37)12-18-7-8-19(40-18)13-32-25(35)26(36)33-16-5-9-21(29)23(31)10-16/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36)/b20-12+.

What are the key properties of methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 602.86 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-1-(3-chloro-4-methylphenyl)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126020429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).