(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C26H25ClN2O5 — CID 98381227

About (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98381227) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 98381227
• Molecular Formula: C26H25ClN2O5
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.15
• IUPAC Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C26H25ClN2O5/c1-14-12-20(28-34-14)29-22(15-6-9-17(10-7-15)26(2,3)4)21(24(31)25(29)32)23(30)16-8-11-19(33-5)18(27)13-16/h6-13,22,30H,1-5H3/b23-21+/t22-/m0/s1
• InChIKey: SFIDVHMFICGNCV-MOBKVPTQSA-N
• XLogP: 5.57
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	5.57
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,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98381227) is (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is SFIDVHMFICGNCV-MOBKVPTQSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-14-12-20(28-34-14)29-22(15-6-9-17(10-7-15)26(2,3)4)21(24(31)25(29)32)23(30)16-8-11-19(33-5)18(27)13-16/h6-13,22,30H,1-5H3/b23-21+/t22-/m0/s1.

What are the key properties of (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 480.95 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).