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

C27H21Cl2N3O6 — CID 126024104

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

methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 126024104) has the molecular formula C27H21Cl2N3O6 and a molecular weight of 554.39 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• PubChem CID: 126024104
• Molecular Formula: C27H21Cl2N3O6
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.08
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C27H21Cl2N3O6/c1-15-23(27(36)37-2)20(26(35)32(15)17-6-4-3-5-7-17)13-18-9-10-19(38-18)14-30-24(33)25(34)31-16-8-11-21(28)22(29)12-16/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34)/b20-13+
• InChIKey: XBWXVHGBAPZREI-DEDYPNTBSA-N
• XLogP: 4.72
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	4.72
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)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (CID 126024104) is methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1.

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

The InChIKey is XBWXVHGBAPZREI-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H21Cl2N3O6/c1-15-23(27(36)37-2)20(26(35)32(15)17-6-4-3-5-7-17)13-18-9-10-19(38-18)14-30-24(33)25(34)31-16-8-11-21(28)22(29)12-16/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34)/b20-13+.

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

methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 554.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 126024104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).