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

C27H21Cl2N3O6 — CID 108698447

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698447) has the molecular formula C27H21Cl2N3O6 and a molecular weight of 554.39 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698447
• Molecular Formula: C27H21Cl2N3O6
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.08
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2nc3ccc(OC)cc3[nH]2)cc1
• InChI: InChI=1S/C27H21Cl2N3O6/c1-36-15-6-4-13(5-7-15)22-21(23(33)17-10-14(28)11-18(29)25(17)38-3)24(34)26(35)32(22)27-30-19-9-8-16(37-2)12-20(19)31-27/h4-12,22,33H,1-3H3,(H,30,31)/b23-21+
• InChIKey: IZMAWIIJUMSJOE-XTQSDGFTSA-N
• XLogP: 5.52
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	5.52
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698447) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2nc3ccc(OC)cc3[nH]2)cc1.

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

The InChIKey is IZMAWIIJUMSJOE-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21Cl2N3O6/c1-36-15-6-4-13(5-7-15)22-21(23(33)17-10-14(28)11-18(29)25(17)38-3)24(34)26(35)32(22)27-30-19-9-8-16(37-2)12-20(19)31-27/h4-12,22,33H,1-3H3,(H,30,31)/b23-21+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 554.39 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).