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

C26H23NO5 — CID 4512152

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

1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4512152) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4512152
• Molecular Formula: C26H23NO5
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.16
• IUPAC Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C26H23NO5/c1-15-5-7-17(8-6-15)23-22(25(29)26(30)27(23)14-20-4-3-11-31-20)24(28)18-9-10-21-19(13-18)12-16(2)32-21/h3-11,13,16,23,28H,12,14H2,1-2H3
• InChIKey: CGHAERAUQNJVLU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4512152) is 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is CGHAERAUQNJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-15-5-7-17(8-6-15)23-22(25(29)26(30)27(23)14-20-4-3-11-31-20)24(28)18-9-10-21-19(13-18)12-16(2)32-21/h3-11,13,16,23,28H,12,14H2,1-2H3.

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

1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 429.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4512152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).