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

C25H27N3O7 — CID 126027505

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

methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126027505) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126027505
• Molecular Formula: C25H27N3O7
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.18
• IUPAC Name: methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COCCCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C25H27N3O7/c1-16-21(25(32)34-3)20(24(31)28(16)12-7-13-33-2)14-18-10-11-19(35-18)15-26-22(29)23(30)27-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,26,29)(H,27,30)/b20-14+
• InChIKey: VVDIUSKMRMHEMX-XSFVSMFZSA-N
• XLogP: 2.24
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126027505) is methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(C(=O)OC)=C1C.

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

The InChIKey is VVDIUSKMRMHEMX-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-16-21(25(32)34-3)20(24(31)28(16)12-7-13-33-2)14-18-10-11-19(35-18)15-26-22(29)23(30)27-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,26,29)(H,27,30)/b20-14+.

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

methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126027505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).