ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

C28H24ClN3O6 — CID 126010334

About ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 126010334) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• PubChem CID: 126010334
• Molecular Formula: C28H24ClN3O6
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1
• InChI: InChI=1S/C28H24ClN3O6/c1-3-37-28(36)24-17(2)32(20-10-5-4-6-11-20)27(35)23(24)15-21-12-13-22(38-21)16-30-25(33)26(34)31-19-9-7-8-18(29)14-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34)/b23-15+
• InChIKey: KJMJHICLNLMPQY-HZHRSRAPSA-N
• XLogP: 4.46
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	4.46
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 ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The IUPAC name of ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (CID 126010334) is ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

What is the SMILES notation for ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The canonical SMILES for ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1.

What is the InChIKey of ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The InChIKey is KJMJHICLNLMPQY-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-3-37-28(36)24-17(2)32(20-10-5-4-6-11-20)27(35)23(24)15-21-12-13-22(38-21)16-30-25(33)26(34)31-19-9-7-8-18(29)14-19/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34)/b23-15+.

What are the key properties of ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 533.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 126010334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).