methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C30H29N3O7 — CID 126011307

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

methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126011307) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126011307
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1
• InChI: InChI=1S/C30H29N3O7/c1-17-9-10-20(13-18(17)2)32-28(35)27(34)31-16-24-12-11-23(40-24)15-25-26(30(37)39-5)19(3)33(29(25)36)21-7-6-8-22(14-21)38-4/h6-15H,16H2,1-5H3,(H,31,34)(H,32,35)/b25-15+
• InChIKey: PYIXUUUUTVRSIN-MFKUBSTISA-N
• XLogP: 4.04
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.04
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': '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-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126011307) is methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1.

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

The InChIKey is PYIXUUUUTVRSIN-MFKUBSTISA-N. The full InChI is InChI=1S/C30H29N3O7/c1-17-9-10-20(13-18(17)2)32-28(35)27(34)31-16-24-12-11-23(40-24)15-25-26(30(37)39-5)19(3)33(29(25)36)21-7-6-8-22(14-21)38-4/h6-15H,16H2,1-5H3,(H,31,34)(H,32,35)/b25-15+.

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

methyl (4E)-4-[[5-[[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 4.04, 7 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-(3,4-dimethylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126011307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).