4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C28H31NO6 — CID 5205925

About 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5205925) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5205925
• Molecular Formula: C28H31NO6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc1
• InChI: InChI=1S/C28H31NO6/c1-3-12-33-21-9-6-18(7-10-21)25-24(27(31)28(32)29(25)16-22-5-4-13-34-22)26(30)19-8-11-23-20(15-19)14-17(2)35-23/h6-11,15,17,22,25,30H,3-5,12-14,16H2,1-2H3
• InChIKey: CMKQFRQNHQVMEY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.40
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 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 5205925) is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc1.

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

The InChIKey is CMKQFRQNHQVMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-3-12-33-21-9-6-18(7-10-21)25-24(27(31)28(32)29(25)16-22-5-4-13-34-22)26(30)19-8-11-23-20(15-19)14-17(2)35-23/h6-11,15,17,22,25,30H,3-5,12-14,16H2,1-2H3.

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5205925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).