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

C30H27Cl2N3O6 — CID 126009845

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

methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 126009845) has the molecular formula C30H27Cl2N3O6 and a molecular weight of 596.47 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-(4-propan-2-ylphenyl)pyrrole-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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• PubChem CID: 126009845
• Molecular Formula: C30H27Cl2N3O6
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.13
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C30H27Cl2N3O6/c1-16(2)18-5-8-20(9-6-18)35-17(3)26(30(39)40-4)23(29(35)38)14-21-10-11-22(41-21)15-33-27(36)28(37)34-19-7-12-24(31)25(32)13-19/h5-14,16H,15H2,1-4H3,(H,33,36)(H,34,37)/b23-14+
• InChIKey: FNYLKASFZPRKMH-OEAKJJBVSA-N
• XLogP: 5.84
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.84
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-(4-propan-2-ylphenyl)pyrrole-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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 126009845) is methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-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-(4-propan-2-ylphenyl)pyrrole-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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?

The InChIKey is FNYLKASFZPRKMH-OEAKJJBVSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6/c1-16(2)18-5-8-20(9-6-18)35-17(3)26(30(39)40-4)23(29(35)38)14-21-10-11-22(41-21)15-33-27(36)28(37)34-19-7-12-24(31)25(32)13-19/h5-14,16H,15H2,1-4H3,(H,33,36)(H,34,37)/b23-14+.

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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?

methyl (4E)-4-[[5-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 596.47 g/mol, XLogP of 5.84, 7 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-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 126009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).