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

C28H30N3O5+ — CID 44663407

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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 44663407) has the molecular formula C28H30N3O5+ and a molecular weight of 488.56 g/mol. Its IUPAC name is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 44663407
• Molecular Formula: C28H30N3O5+
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C28H29N3O5/c1-3-35-22-8-5-19(6-9-22)25-24(26(32)20-7-10-23-21(16-20)15-18(2)36-23)27(33)28(34)31(25)13-4-12-30-14-11-29-17-30/h5-11,14,16-18,25H,3-4,12-13,15H2,1-2H3,(H,32,33)/p+1
• InChIKey: ZEHWLTCHANSBFB-UHFFFAOYSA-O
• XLogP: 3.54
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 44663407) is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

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

The InChIKey is ZEHWLTCHANSBFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O5/c1-3-35-22-8-5-19(6-9-22)25-24(26(32)20-7-10-23-21(16-20)15-18(2)36-23)27(33)28(34)31(25)13-4-12-30-14-11-29-17-30/h5-11,14,16-18,25H,3-4,12-13,15H2,1-2H3,(H,32,33)/p+1.

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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 488.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 44663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).