(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C27H23ClN4O4 — CID 108707689

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707689) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707689
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3ccc(N(C)C)cc3)[nH]c2c1
• InChI: InChI=1S/C27H23ClN4O4/c1-31(2)18-10-6-15(7-11-18)23-22(24(33)16-4-8-17(28)9-5-16)25(34)26(35)32(23)27-29-20-13-12-19(36-3)14-21(20)30-27/h4-14,23,33H,1-3H3,(H,29,30)/b24-22+
• InChIKey: UYUIYINIVDRUHY-ZNTNEXAZSA-N
• XLogP: 4.92
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707689) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3ccc(N(C)C)cc3)[nH]c2c1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is UYUIYINIVDRUHY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-31(2)18-10-6-15(7-11-18)23-22(24(33)16-4-8-17(28)9-5-16)25(34)26(35)32(23)27-29-20-13-12-19(36-3)14-21(20)30-27/h4-14,23,33H,1-3H3,(H,29,30)/b24-22+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.96 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).