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

C25H22N4O7 — CID 98333324

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

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98333324) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98333324
• Molecular Formula: C25H22N4O7
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.15
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H22N4O7/c30-23(17-4-7-19-20(14-17)36-13-12-35-19)21-22(16-2-5-18(6-3-16)29(33)34)28(25(32)24(21)31)10-1-9-27-11-8-26-15-27/h2-8,11,14-15,22,30H,1,9-10,12-13H2/b23-21+/t22-/m1/s1
• InChIKey: IEDSCRJIGBWRHA-HOGKFDNTSA-N
• XLogP: 3.07
• TPSA: 137.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	3.07
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98333324) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2.

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

The InChIKey is IEDSCRJIGBWRHA-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H22N4O7/c30-23(17-4-7-19-20(14-17)36-13-12-35-19)21-22(16-2-5-18(6-3-16)29(33)34)28(25(32)24(21)31)10-1-9-27-11-8-26-15-27/h2-8,11,14-15,22,30H,1,9-10,12-13H2/b23-21+/t22-/m1/s1.

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

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 490.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98333324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).