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

C28H24BrN3O5 — CID 108701617

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108701617) 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-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108701617
• Molecular Formula: C28H24BrN3O5
• Molecular Weight: 562.42 g/mol
• Exact Mass: 561.09
• IUPAC Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)cc1OC
• InChI: InChI=1S/C28H24BrN3O5/c1-14-5-9-19-20(11-14)31-28(30-19)32-24(16-7-10-21(36-3)22(13-16)37-4)23(26(34)27(32)35)25(33)17-6-8-18(29)15(2)12-17/h5-13,24,33H,1-4H3,(H,30,31)/b25-23+
• InChIKey: SWJWAFCRZVONKS-WJTDDFOZSA-N
• XLogP: 5.59
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• 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	5.59
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-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108701617) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)cc1OC.

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

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

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 562.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 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-(3,4-dimethoxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).