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

C27H31NO5 — CID 108636287

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

(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108636287) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108636287
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC)cc1
• InChI: InChI=1S/C27H31NO5/c1-4-6-14-32-21-10-7-18(8-11-21)24-23(26(30)27(31)28(24)13-5-2)25(29)19-9-12-22-20(16-19)15-17(3)33-22/h7-12,16-17,24,29H,4-6,13-15H2,1-3H3/b25-23-
• InChIKey: SHAAEQKPFRDZEE-BZZOAKBMSA-N
• XLogP: 5.02
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.02
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': '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-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108636287) is (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC)cc1.

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

The InChIKey is SHAAEQKPFRDZEE-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-6-14-32-21-10-7-18(8-11-21)24-23(26(30)27(31)28(24)13-5-2)25(29)19-9-12-22-20(16-19)15-17(3)33-22/h7-12,16-17,24,29H,4-6,13-15H2,1-3H3/b25-23-.

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

(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).