(4E,5R)-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 98376599

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

(4E,5R)-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 98376599) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4E,5R)-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: (4E,5R)-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: 98376599
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (4E,5R)-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([C@@H]2/C(=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/b27-25+/t26-/m1/s1
• InChIKey: MKGVCCGIBQTQEN-CJJGVWJISA-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 (4E,5R)-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 (4E,5R)-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 98376599) is (4E,5R)-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 (4E,5R)-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 (4E,5R)-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([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC.

What is the InChIKey of (4E,5R)-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-CJJGVWJISA-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/b27-25+/t26-/m1/s1.

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

(4E,5R)-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 (4E,5R)-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 98376599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).