(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C33H35N3O4 — CID 108719908

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108719908) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108719908
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(OCC(C)C)c4)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1
• InChI: InChI=1S/C33H35N3O4/c1-19(2)18-40-24-9-7-8-22(17-24)29(37)27-28(21-11-13-23(14-12-21)33(4,5)6)36(31(39)30(27)38)32-34-25-15-10-20(3)16-26(25)35-32/h7-17,19,28,37H,18H2,1-6H3,(H,34,35)/b29-27+
• InChIKey: UPKLRTPHOLQQKW-ORIPQNMZSA-N
• XLogP: 6.83
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.83
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)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108719908) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(OCC(C)C)c4)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is UPKLRTPHOLQQKW-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-19(2)18-40-24-9-7-8-22(17-24)29(37)27-28(21-11-13-23(14-12-21)33(4,5)6)36(31(39)30(27)38)32-34-25-15-10-20(3)16-26(25)35-32/h7-17,19,28,37H,18H2,1-6H3,(H,34,35)/b29-27+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 537.66 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108719908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).