(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C28H25N5O5 — CID 108711464

About (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711464) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711464
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C28H25N5O5/c1-3-31(4-2)19-13-9-17(10-14-19)24-23(25(34)18-11-15-20(16-12-18)33(37)38)26(35)27(36)32(24)28-29-21-7-5-6-8-22(21)30-28/h5-16,24,34H,3-4H2,1-2H3,(H,29,30)/b25-23+
• InChIKey: YYIKMFZUUWQNKA-WJTDDFOZSA-N
• XLogP: 4.94
• TPSA: 132.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108711464) is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is YYIKMFZUUWQNKA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-3-31(4-2)19-13-9-17(10-14-19)24-23(25(34)18-11-15-20(16-12-18)33(37)38)26(35)27(36)32(24)28-29-21-7-5-6-8-22(21)30-28/h5-16,24,34H,3-4H2,1-2H3,(H,29,30)/b25-23+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 511.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).