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

C29H26ClN3O6 — CID 126021049

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

methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126021049) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126021049
• Molecular Formula: C29H26ClN3O6
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.15
• IUPAC Name: methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1
• InChI: InChI=1S/C29H26ClN3O6/c1-16-5-8-20(13-17(16)2)32-27(35)26(34)31-15-23-12-11-22(39-23)14-24-25(29(37)38-4)18(3)33(28(24)36)21-9-6-19(30)7-10-21/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35)/b24-14+
• InChIKey: PJYRFRJQBPCJMU-ZVHZXABRSA-N
• XLogP: 4.68
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	4.68
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-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126021049) is methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1.

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

The InChIKey is PJYRFRJQBPCJMU-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H26ClN3O6/c1-16-5-8-20(13-17(16)2)32-27(35)26(34)31-15-23-12-11-22(39-23)14-24-25(29(37)38-4)18(3)33(28(24)36)21-9-6-19(30)7-10-21/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35)/b24-14+.

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

methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 548.00 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-1-(4-chlorophenyl)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).