(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H33N3O5 — CID 6266994

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6266994) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6266994
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H33N3O5/c1-22-10-11-23(2)26(18-22)31(37)29-30(36(33(39)32(29)38)16-7-15-35-17-14-34-21-35)25-12-13-27(28(19-25)40-3)41-20-24-8-5-4-6-9-24/h4-6,8-14,17-19,21,30,37H,7,15-16,20H2,1-3H3/b31-29+
• InChIKey: ABJITOKRUFOCSW-OWWNRXNESA-N
• XLogP: 5.60
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6266994) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ABJITOKRUFOCSW-OWWNRXNESA-N. The full InChI is InChI=1S/C33H33N3O5/c1-22-10-11-23(2)26(18-22)31(37)29-30(36(33(39)32(29)38)16-7-15-35-17-14-34-21-35)25-12-13-27(28(19-25)40-3)41-20-24-8-5-4-6-9-24/h4-6,8-14,17-19,21,30,37H,7,15-16,20H2,1-3H3/b31-29+.

What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 551.64 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6266994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).