5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H28N2O3 — CID 5162166

About 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 5162166) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 5162166
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C28H28N2O3/c1-28(2,3)22-11-9-20(10-12-22)24-23(25(31)21-13-16-29-17-14-21)26(32)27(33)30(24)18-15-19-7-5-4-6-8-19/h4-14,16-17,24,31H,15,18H2,1-3H3
• InChIKey: ORDBKVFHVCLGIO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 5162166) is 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2ccccc2)cc1.

What is the InChIKey of 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is ORDBKVFHVCLGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-28(2,3)22-11-9-20(10-12-22)24-23(25(31)21-13-16-29-17-14-21)26(32)27(33)30(24)18-15-19-7-5-4-6-8-19/h4-14,16-17,24,31H,15,18H2,1-3H3.

What are the key properties of 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 440.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5162166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).