4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C28H33NO8 — CID 3787272

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 3787272) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 3787272
• Molecular Formula: C28H33NO8
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C28H33NO8/c1-4-12-35-20-9-7-18(16-22(20)34-5-2)25-24(27(31)28(32)29(25)11-6-13-33-3)26(30)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,25,30H,4-6,11-15H2,1-3H3
• InChIKey: JUDOXRBGRSNAFH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 3787272) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is JUDOXRBGRSNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8/c1-4-12-35-20-9-7-18(16-22(20)34-5-2)25-24(27(31)28(32)29(25)11-6-13-33-3)26(30)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,25,30H,4-6,11-15H2,1-3H3.

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 511.57 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3787272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).