(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C26H31NO3 — CID 98366980

About (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98366980) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98366980
• Molecular Formula: C26H31NO3
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.23
• IUPAC Name: (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H31NO3/c1-4-5-6-10-17-27-23(20-15-13-19(14-16-20)18(2)3)22(25(29)26(27)30)24(28)21-11-8-7-9-12-21/h7-9,11-16,18,23,28H,4-6,10,17H2,1-3H3/b24-22+/t23-/m1/s1
• InChIKey: OXRHTNKFQLHOGB-ZHHPLPSFSA-N
• XLogP: 5.81
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98366980) is (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is OXRHTNKFQLHOGB-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H31NO3/c1-4-5-6-10-17-27-23(20-15-13-19(14-16-20)18(2)3)22(25(29)26(27)30)24(28)21-11-8-7-9-12-21/h7-9,11-16,18,23,28H,4-6,10,17H2,1-3H3/b24-22+/t23-/m1/s1.

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

(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 405.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98366980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).