(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C32H37N3O6 — CID 51052429

About (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 51052429) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 51052429
• Molecular Formula: C32H37N3O6
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC
• InChI: InChI=1S/C32H37N3O6/c1-4-6-16-40-26-11-8-22(19-27(26)39-5-2)29-28(30(36)23-9-10-25-24(18-23)17-21(3)41-25)31(37)32(38)35(29)14-7-13-34-15-12-33-20-34/h8-12,15,18-21,29,36H,4-7,13-14,16-17H2,1-3H3/b30-28+
• InChIKey: ZGUBPBDPDDYIMP-SJCQXOIGSA-N
• XLogP: 5.30
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 51052429) is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC.

What is the InChIKey of (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is ZGUBPBDPDDYIMP-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-4-6-16-40-26-11-8-22(19-27(26)39-5-2)29-28(30(36)23-9-10-25-24(18-23)17-21(3)41-25)31(37)32(38)35(29)14-7-13-34-15-12-33-20-34/h8-12,15,18-21,29,36H,4-7,13-14,16-17H2,1-3H3/b30-28+.

What are the key properties of (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 559.66 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 51052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).