(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione

C25H27NO6 — CID 108615264

About (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108615264) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108615264
• Molecular Formula: C25H27NO6
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.18
• IUPAC Name: (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H27NO6/c1-5-10-26-22(15-6-9-19(30-3)20(13-15)31-4)21(24(28)25(26)29)23(27)16-7-8-18-17(12-16)11-14(2)32-18/h6-9,12-14,22,27H,5,10-11H2,1-4H3/b23-21+
• InChIKey: WHQNBVQMPYHUCH-XTQSDGFTSA-N
• XLogP: 3.86
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108615264) is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)c(OC)c1.

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

The InChIKey is WHQNBVQMPYHUCH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-10-26-22(15-6-9-19(30-3)20(13-15)31-4)21(24(28)25(26)29)23(27)16-7-8-18-17(12-16)11-14(2)32-18/h6-9,12-14,22,27H,5,10-11H2,1-4H3/b23-21+.

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

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 437.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108615264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).