(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C29H29N3O5 — CID 108608767

About (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608767) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108608767
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccco2)cc1C(C)C
• InChI: InChI=1S/C29H29N3O5/c1-6-36-22-10-9-18(14-19(22)15(2)3)26(33)24-25(23-8-7-11-37-23)32(28(35)27(24)34)29-30-20-12-16(4)17(5)13-21(20)31-29/h7-15,25,33H,6H2,1-5H3,(H,30,31)/b26-24+
• InChIKey: RPQDTAZBPVAGAQ-SHHOIMCASA-N
• XLogP: 5.92
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.92
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)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608767) is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccco2)cc1C(C)C.

What is the InChIKey of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?

The InChIKey is RPQDTAZBPVAGAQ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29N3O5/c1-6-36-22-10-9-18(14-19(22)15(2)3)26(33)24-25(23-8-7-11-37-23)32(28(35)27(24)34)29-30-20-12-16(4)17(5)13-21(20)31-29/h7-15,25,33H,6H2,1-5H3,(H,30,31)/b26-24+.

What are the key properties of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 499.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).