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

C25H18Cl2N2O4 — CID 4502518

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

5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 4502518) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 4502518
• Molecular Formula: C25H18Cl2N2O4
• Molecular Weight: 481.34 g/mol
• Exact Mass: 480.06
• IUPAC Name: 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(c4ccccn4)C3c3ccc(Cl)cc3Cl)ccc2O1
• InChI: InChI=1S/C25H18Cl2N2O4/c1-13-10-15-11-14(5-8-19(15)33-13)23(30)21-22(17-7-6-16(26)12-18(17)27)29(25(32)24(21)31)20-4-2-3-9-28-20/h2-9,11-13,22,30H,10H2,1H3
• InChIKey: ATSKGUZYRNJFQE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	5.34
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 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 4502518) is 5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(c4ccccn4)C3c3ccc(Cl)cc3Cl)ccc2O1.

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

The InChIKey is ATSKGUZYRNJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-13-10-15-11-14(5-8-19(15)33-13)23(30)21-22(17-7-6-16(26)12-18(17)27)29(25(32)24(21)31)20-4-2-3-9-28-20/h2-9,11-13,22,30H,10H2,1H3.

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

5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 481.34 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4502518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).