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

C27H28N2O5 — CID 98327054

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

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98327054) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98327054
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C27H28N2O5/c1-5-14-33-21-12-10-20(11-13-21)25(30)23-24(19-8-6-18(7-9-19)16(2)3)29(27(32)26(23)31)22-15-17(4)34-28-22/h6-13,15-16,24,30H,5,14H2,1-4H3/b25-23+/t24-/m1/s1
• InChIKey: IEYGYPNVEVLAOL-SBXHHDGASA-N
• XLogP: 5.52
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.52
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-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98327054) is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is IEYGYPNVEVLAOL-SBXHHDGASA-N. The full InChI is InChI=1S/C27H28N2O5/c1-5-14-33-21-12-10-20(11-13-21)25(30)23-24(19-8-6-18(7-9-19)16(2)3)29(27(32)26(23)31)22-15-17(4)34-28-22/h6-13,15-16,24,30H,5,14H2,1-4H3/b25-23+/t24-/m1/s1.

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

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 5.52, 7 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-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).