(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

C25H26ClNO4 — CID 108641686

About (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108641686) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108641686
• Molecular Formula: C25H26ClNO4
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.16
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClNO4/c1-3-4-5-12-27-22(16-6-9-19(26)10-7-16)21(24(29)25(27)30)23(28)17-8-11-20-18(14-17)13-15(2)31-20/h6-11,14-15,22,28H,3-5,12-13H2,1-2H3/b23-21-
• InChIKey: PDXJPXSGHLGDTA-LNVKXUELSA-N
• XLogP: 5.28
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108641686) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(Cl)cc1.

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

The InChIKey is PDXJPXSGHLGDTA-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-3-4-5-12-27-22(16-6-9-19(26)10-7-16)21(24(29)25(27)30)23(28)17-8-11-20-18(14-17)13-15(2)31-20/h6-11,14-15,22,28H,3-5,12-13H2,1-2H3/b23-21-.

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

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 439.94 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108641686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).