5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H29NO7 — CID 4505201

About 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4505201) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 4505201
• Molecular Formula: C26H29NO7
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.19
• IUPAC Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCOC)ccc1O
• InChI: InChI=1S/C26H29NO7/c1-4-33-21-14-16(6-8-19(21)28)23-22(25(30)26(31)27(23)10-5-11-32-3)24(29)17-7-9-20-18(13-17)12-15(2)34-20/h6-9,13-15,23,28-29H,4-5,10-12H2,1-3H3
• InChIKey: BCUYPOHSPSJHIY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4505201) is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCOC)ccc1O.

What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is BCUYPOHSPSJHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-4-33-21-14-16(6-8-19(21)28)23-22(25(30)26(31)27(23)10-5-11-32-3)24(29)17-7-9-20-18(13-17)12-15(2)34-20/h6-9,13-15,23,28-29H,4-5,10-12H2,1-3H3.

What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 467.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4505201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).