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

C24H20N2O5 — CID 4512606

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

1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 4512606) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 4512606
• Molecular Formula: C24H20N2O5
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.14
• IUPAC Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccco4)C3c3ccncc3)ccc2O1
• InChI: InChI=1S/C24H20N2O5/c1-14-11-17-12-16(4-5-19(17)31-14)22(27)20-21(15-6-8-25-9-7-15)26(24(29)23(20)28)13-18-3-2-10-30-18/h2-10,12,14,21,27H,11,13H2,1H3
• InChIKey: MEUPCSMWQYWHKJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	3.62
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 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 4512606) is 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-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-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccco4)C3c3ccncc3)ccc2O1.

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

The InChIKey is MEUPCSMWQYWHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-14-11-17-12-16(4-5-19(17)31-14)22(27)20-21(15-6-8-25-9-7-15)26(24(29)23(20)28)13-18-3-2-10-30-18/h2-10,12,14,21,27H,11,13H2,1H3.

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

1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 416.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4512606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).