(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C29H29N3O5 — CID 108608769

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608769) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108608769
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccco1
• InChI: InChI=1S/C29H29N3O5/c1-15-12-19-20(13-16(15)2)31-28(30-19)32-24(22-8-7-11-37-22)23(26(34)27(32)35)25(33)18-14-17(29(3,4)5)9-10-21(18)36-6/h7-14,24,33H,1-6H3,(H,30,31)/b25-23+
• InChIKey: DKSPJEADSAGTJK-WJTDDFOZSA-N
• XLogP: 5.71
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.71
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608769) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccco1.

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

The InChIKey is DKSPJEADSAGTJK-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-15-12-19-20(13-16(15)2)31-28(30-19)32-24(22-8-7-11-37-22)23(26(34)27(32)35)25(33)18-14-17(29(3,4)5)9-10-21(18)36-6/h7-14,24,33H,1-6H3,(H,30,31)/b25-23+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 499.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).