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

C30H29N3O4 — CID 108721048

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721048) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721048
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C30H29N3O4/c1-5-19-7-9-21(10-8-19)27(34)25-26(20-11-13-22(14-12-20)37-17(2)3)33(29(36)28(25)35)30-31-23-15-6-18(4)16-24(23)32-30/h6-17,26,34H,5H2,1-4H3,(H,31,32)/b27-25+
• InChIKey: QKGDUQKYQGCDPA-IMVLJIQESA-N
• XLogP: 5.85
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721048) is (4E)-4-[(4-ethylphenyl)-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-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)cc1.

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

The InChIKey is QKGDUQKYQGCDPA-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29N3O4/c1-5-19-7-9-21(10-8-19)27(34)25-26(20-11-13-22(14-12-20)37-17(2)3)33(29(36)28(25)35)30-31-23-15-6-18(4)16-24(23)32-30/h6-17,26,34H,5H2,1-4H3,(H,31,32)/b27-25+.

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).