(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O3 — CID 1334822

About (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1334822) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 1334822
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C27H26N2O3/c1-27(2,3)21-13-11-19(12-14-21)23-22(24(30)20-9-5-4-6-10-20)25(31)26(32)29(23)17-18-8-7-15-28-16-18/h4-16,23,30H,17H2,1-3H3/t23-/m1/s1
• InChIKey: TUTRMMMLFJNFFY-HSZRJFAPSA-N
• XLogP: 5.00
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.00
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 (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1334822) is (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is TUTRMMMLFJNFFY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-27(2,3)21-13-11-19(12-14-21)23-22(24(30)20-9-5-4-6-10-20)25(31)26(32)29(23)17-18-8-7-15-28-16-18/h4-16,23,30H,17H2,1-3H3/t23-/m1/s1.

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

(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 426.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1334822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).