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

C26H29NO7 — CID 108580765

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

(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580765) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108580765
• Molecular Formula: C26H29NO7
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.19
• IUPAC Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCOC)ccc1OC
• InChI: InChI=1S/C26H29NO7/c1-5-33-21-14-16(6-9-20(21)32-4)23-22(25(29)26(30)27(23)10-11-31-3)24(28)17-7-8-19-18(13-17)12-15(2)34-19/h6-9,13-15,23,28H,5,10-12H2,1-4H3/b24-22+
• InChIKey: ZKGCMFIGOTZEEA-ZNTNEXAZSA-N
• XLogP: 3.49
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• 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	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580765) is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCOC)ccc1OC.

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

The InChIKey is ZKGCMFIGOTZEEA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO7/c1-5-33-21-14-16(6-9-20(21)32-4)23-22(25(29)26(30)27(23)10-11-31-3)24(28)17-7-8-19-18(13-17)12-15(2)34-19/h6-9,13-15,23,28H,5,10-12H2,1-4H3/b24-22+.

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

(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 467.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).