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

C29H31N3O7 — CID 3659992

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

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3659992) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3659992
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC
• InChI: InChI=1S/C29H31N3O7/c1-3-36-21-8-6-19(16-23(21)37-4-2)26-25(27(33)20-7-9-22-24(17-20)39-15-14-38-22)28(34)29(35)32(26)12-5-11-31-13-10-30-18-31/h6-10,13,16-18,26,33H,3-5,11-12,14-15H2,1-2H3
• InChIKey: MKGVCCGIBQTQEN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 112.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 3659992) is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC.

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

The InChIKey is MKGVCCGIBQTQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-3-36-21-8-6-19(16-23(21)37-4-2)26-25(27(33)20-7-9-22-24(17-20)39-15-14-38-22)28(34)29(35)32(26)12-5-11-31-13-10-30-18-31/h6-10,13,16-18,26,33H,3-5,11-12,14-15H2,1-2H3.

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

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 533.58 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3659992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).