(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C29H33N3O4 — CID 98319965

About (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98319965) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98319965
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C29H33N3O4/c1-4-18-36-24-12-10-23(11-13-24)27(33)25-26(22-8-6-21(7-9-22)20(2)3)32(29(35)28(25)34)16-5-15-31-17-14-30-19-31/h6-14,17,19-20,26,33H,4-5,15-16,18H2,1-3H3/b27-25+/t26-/m1/s1
• InChIKey: DAOKPFGURPQGTA-CJJGVWJISA-N
• XLogP: 5.31
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98319965) is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is DAOKPFGURPQGTA-CJJGVWJISA-N. The full InChI is InChI=1S/C29H33N3O4/c1-4-18-36-24-12-10-23(11-13-24)27(33)25-26(22-8-6-21(7-9-22)20(2)3)32(29(35)28(25)34)16-5-15-31-17-14-30-19-31/h6-14,17,19-20,26,33H,4-5,15-16,18H2,1-3H3/b27-25+/t26-/m1/s1.

What are the key properties of (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98319965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).