(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione

C25H26N2O6 — CID 108665249

About (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108665249) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108665249
• Molecular Formula: C25H26N2O6
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H26N2O6/c1-3-8-27-22(15-4-7-19-20(14-15)33-12-11-32-19)21(24(29)25(27)30)23(28)16-5-6-18-17(13-16)26(2)9-10-31-18/h4-7,13-14,22,28H,3,8-12H2,1-2H3/b23-21-
• InChIKey: WHARGMPQKKTPDM-LNVKXUELSA-N
• XLogP: 3.12
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
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 (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108665249) is (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

The InChIKey is WHARGMPQKKTPDM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-8-27-22(15-4-7-19-20(14-15)33-12-11-32-19)21(24(29)25(27)30)23(28)16-5-6-18-17(13-16)26(2)9-10-31-18/h4-7,13-14,22,28H,3,8-12H2,1-2H3/b23-21-.

What are the key properties of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione?

(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 450.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108665249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).