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

C27H22FN3O6 — CID 126191158

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

methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 126191158) has the molecular formula C27H22FN3O6 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
• PubChem CID: 126191158
• Molecular Formula: C27H22FN3O6
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O
• InChI: InChI=1S/C27H22FN3O6/c1-16-23(27(35)36-2)24(32)22(31(16)19-6-4-3-5-7-19)14-20-12-13-21(37-20)15-29-25(33)26(34)30-18-10-8-17(28)9-11-18/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)/b22-14+
• InChIKey: ILSDUXYDLRHQES-HYARGMPZSA-N
• XLogP: 3.55
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (CID 126191158) is methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.

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

The canonical SMILES for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O.

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

The InChIKey is ILSDUXYDLRHQES-HYARGMPZSA-N. The full InChI is InChI=1S/C27H22FN3O6/c1-16-23(27(35)36-2)24(32)22(31(16)19-6-4-3-5-7-19)14-20-12-13-21(37-20)15-29-25(33)26(34)30-18-10-8-17(28)9-11-18/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)/b22-14+.

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

methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 503.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[[5-[[[2-(4-fluoroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 126191158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).