(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H27NO7 — CID 108665100

About (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108665100) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108665100
• Molecular Formula: C25H27NO7
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.18
• IUPAC Name: (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc3c(c2)OCCO3)cc1C
• InChI: InChI=1S/C25H27NO7/c1-4-31-18-7-6-17(13-15(18)2)23(27)21-22(26(9-10-30-3)25(29)24(21)28)16-5-8-19-20(14-16)33-12-11-32-19/h5-8,13-14,22,27H,4,9-12H2,1-3H3/b23-21-
• InChIKey: RDIYVONIUNGJQC-LNVKXUELSA-N
• XLogP: 3.23
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.23
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-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108665100) is (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc3c(c2)OCCO3)cc1C.

What is the InChIKey of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is RDIYVONIUNGJQC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27NO7/c1-4-31-18-7-6-17(13-15(18)2)23(27)21-22(26(9-10-30-3)25(29)24(21)28)16-5-8-19-20(14-16)33-12-11-32-19/h5-8,13-14,22,27H,4,9-12H2,1-3H3/b23-21-.

What are the key properties of (4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 453.49 g/mol, XLogP of 3.23, 7 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-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).