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

C28H24ClN3O7 — CID 126021535

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

methyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126021535) has the molecular formula C28H24ClN3O7 and a molecular weight of 549.97 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(3-chloroanilino)-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-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126021535
• Molecular Formula: C28H24ClN3O7
• Molecular Weight: 549.97 g/mol
• Exact Mass: 549.13
• IUPAC Name: methyl (4E)-4-[[5-[[[2-(3-chloroanilino)-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)Nc2cccc(Cl)c2)o1
• InChI: InChI=1S/C28H24ClN3O7/c1-16-24(28(36)38-3)23(27(35)32(16)19-8-5-9-20(13-19)37-2)14-21-10-11-22(39-21)15-30-25(33)26(34)31-18-7-4-6-17(29)12-18/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34)/b23-14+
• InChIKey: QXOOQPPZBKCLPG-OEAKJJBVSA-N
• XLogP: 4.07
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.97
LogP ≤ 5	4.07
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-chloroanilino)-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-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126021535) is methyl (4E)-4-[[5-[[[2-(3-chloroanilino)-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-chloroanilino)-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-chloroanilino)-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)Nc2cccc(Cl)c2)o1.

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

The InChIKey is QXOOQPPZBKCLPG-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H24ClN3O7/c1-16-24(28(36)38-3)23(27(35)32(16)19-8-5-9-20(13-19)37-2)14-21-10-11-22(39-21)15-30-25(33)26(34)31-18-7-4-6-17(29)12-18/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34)/b23-14+.

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

methyl (4E)-4-[[5-[[[2-(3-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 549.97 g/mol, XLogP of 4.07, 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-chloroanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).