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

C27H24N2O6 — CID 4502516

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

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 4502516) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 4502516
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccccn2)ccc1O
• InChI: InChI=1S/C27H24N2O6/c1-3-34-21-14-16(7-9-19(21)30)24-23(26(32)27(33)29(24)22-6-4-5-11-28-22)25(31)17-8-10-20-18(13-17)12-15(2)35-20/h4-11,13-15,24,30-31H,3,12H2,1-2H3
• InChIKey: RDBAUNZQAVXTOY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
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 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 4502516) is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccccn2)ccc1O.

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

The InChIKey is RDBAUNZQAVXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-3-34-21-14-16(7-9-19(21)30)24-23(26(32)27(33)29(24)22-6-4-5-11-28-22)25(31)17-8-10-20-18(13-17)12-15(2)35-20/h4-11,13-15,24,30-31H,3,12H2,1-2H3.

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

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 472.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).