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

C30H29N3O6 — CID 108721041

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721041) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721041
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C30H29N3O6/c1-16(2)39-19-9-7-18(8-10-19)26-25(27(34)21-15-20(37-4)11-13-24(21)38-5)28(35)29(36)33(26)30-31-22-12-6-17(3)14-23(22)32-30/h6-16,26,34H,1-5H3,(H,31,32)/b27-25+
• InChIKey: LHPUJUVVDRVAFW-IMVLJIQESA-N
• XLogP: 5.30
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.30
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721041) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)c1.

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

The InChIKey is LHPUJUVVDRVAFW-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29N3O6/c1-16(2)39-19-9-7-18(8-10-19)26-25(27(34)21-15-20(37-4)11-13-24(21)38-5)28(35)29(36)33(26)30-31-22-12-6-17(3)14-23(22)32-30/h6-16,26,34H,1-5H3,(H,31,32)/b27-25+.

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).