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

C21H21NO5 — CID 108660643

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108660643) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108660643
• Molecular Formula: C21H21NO5
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.14
• IUPAC Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(C)o1
• InChI: InChI=1S/C21H21NO5/c1-3-9-22-18(16-6-4-12(2)27-16)17(20(24)21(22)25)19(23)14-5-7-15-13(11-14)8-10-26-15/h4-7,11,18,23H,3,8-10H2,1-2H3/b19-17-
• InChIKey: YJGRJJLSBSIGHN-ZPHPHTNESA-N
• XLogP: 3.35
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.40
LogP ≤ 5	3.35
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 (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione (CID 108660643) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(C)o1.

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

The InChIKey is YJGRJJLSBSIGHN-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-9-22-18(16-6-4-12(2)27-16)17(20(24)21(22)25)19(23)14-5-7-15-13(11-14)8-10-26-15/h4-7,11,18,23H,3,8-10H2,1-2H3/b19-17-.

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 367.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108660643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).