(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C33H33N3O4 — CID 98344280

About (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98344280) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98344280
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1
• InChI: InChI=1S/C33H33N3O4/c1-3-24-8-10-26(11-9-24)30-29(32(38)33(39)36(30)18-5-17-35-19-16-34-22-35)31(37)27-12-14-28(15-13-27)40-21-25-7-4-6-23(2)20-25/h4,6-16,19-20,22,30,37H,3,5,17-18,21H2,1-2H3/b31-29+/t30-/m1/s1
• InChIKey: SCZVGXYOQQIGBT-VEZPTTSMSA-N
• XLogP: 5.84
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.84
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)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98344280) is (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1.

What is the InChIKey of (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is SCZVGXYOQQIGBT-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-3-24-8-10-26(11-9-24)30-29(32(38)33(39)36(30)18-5-17-35-19-16-34-22-35)31(37)27-12-14-28(15-13-27)40-21-25-7-4-6-23(2)20-25/h4,6-16,19-20,22,30,37H,3,5,17-18,21H2,1-2H3/b31-29+/t30-/m1/s1.

What are the key properties of (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 535.64 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98344280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).