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

C27H31NO8 — CID 3759492

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

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 3759492) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 3759492
• Molecular Formula: C27H31NO8
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.20
• IUPAC Name: 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C27H31NO8/c1-4-33-19-9-7-17(15-21(19)34-5-2)24-23(26(30)27(31)28(24)11-6-12-32-3)25(29)18-8-10-20-22(16-18)36-14-13-35-20/h7-10,15-16,24,29H,4-6,11-14H2,1-3H3
• InChIKey: GKWNHMMVXXJTDG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.71
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 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 3759492) is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC.

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

The InChIKey is GKWNHMMVXXJTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8/c1-4-33-19-9-7-17(15-21(19)34-5-2)24-23(26(30)27(31)28(24)11-6-12-32-3)25(29)18-8-10-20-22(16-18)36-14-13-35-20/h7-10,15-16,24,29H,4-6,11-14H2,1-3H3.

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

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 497.54 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3759492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).