methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate

C23H21FN2O7 — CID 5291831

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

methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 5291831) has the molecular formula C23H21FN2O7 and a molecular weight of 456.43 g/mol. Its IUPAC name is methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate
• PubChem CID: 5291831
• Molecular Formula: C23H21FN2O7
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.13
• IUPAC Name: methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1
• InChI: InChI=1S/C23H21FN2O7/c1-4-32-23(30)21(28)25-12-17-10-9-16(33-17)11-18-20(27)19(22(29)31-3)13(2)26(18)15-7-5-14(24)6-8-15/h5-11H,4,12H2,1-3H3,(H,25,28)/b18-11+
• InChIKey: JEGCMXNMUONHFV-WOJGMQOQSA-N
• XLogP: 2.48
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate (CID 5291831) is methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate is CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1.

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

The InChIKey is JEGCMXNMUONHFV-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H21FN2O7/c1-4-32-23(30)21(28)25-12-17-10-9-16(33-17)11-18-20(27)19(22(29)31-3)13(2)26(18)15-7-5-14(24)6-8-15/h5-11H,4,12H2,1-3H3,(H,25,28)/b18-11+.

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

methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5291831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).