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

C29H27N3O7 — CID 108716956

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108716956) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108716956
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O
• InChI: InChI=1S/C29H27N3O7/c1-5-39-23-13-16(7-10-21(23)33)25-24(26(34)18-14-17(37-3)8-11-22(18)38-4)27(35)28(36)32(25)29-30-19-9-6-15(2)12-20(19)31-29/h6-14,25,33-34H,5H2,1-4H3,(H,30,31)/b26-24+
• InChIKey: CXIYNOFGRGNSCS-SHHOIMCASA-N
• XLogP: 4.62
• TPSA: 134.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108716956) is (4E)-4-[(2,5-dimethoxyphenyl)-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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2nc3ccc(C)cc3[nH]2)ccc1O.

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

The InChIKey is CXIYNOFGRGNSCS-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27N3O7/c1-5-39-23-13-16(7-10-21(23)33)25-24(26(34)18-14-17(37-3)8-11-22(18)38-4)27(35)28(36)32(25)29-30-19-9-6-15(2)12-20(19)31-29/h6-14,25,33-34H,5H2,1-4H3,(H,30,31)/b26-24+.

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 529.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).