(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C28H24BrN3O5 — CID 108716946

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108716946) has the molecular formula C28H24BrN3O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108716946
• Molecular Formula: C28H24BrN3O5
• Molecular Weight: 562.42 g/mol
• Exact Mass: 561.09
• IUPAC Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O
• InChI: InChI=1S/C28H24BrN3O5/c1-4-37-22-13-16(7-10-21(22)33)24-23(25(34)17-6-8-18(29)15(3)12-17)26(35)27(36)32(24)28-30-19-9-5-14(2)11-20(19)31-28/h5-13,24,33-34H,4H2,1-3H3,(H,30,31)/b25-23+
• InChIKey: QXZQWXZQQMUYGT-WJTDDFOZSA-N
• XLogP: 5.67
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108716946) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O.

What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is QXZQWXZQQMUYGT-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24BrN3O5/c1-4-37-22-13-16(7-10-21(22)33)24-23(25(34)17-6-8-18(29)15(3)12-17)26(35)27(36)32(24)28-30-19-9-5-14(2)11-20(19)31-28/h5-13,24,33-34H,4H2,1-3H3,(H,30,31)/b25-23+.

What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 562.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).