(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C28H35NO5 — CID 108585642

About (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108585642) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108585642
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H35NO5/c1-17-15-18(2)26(34-7)21(16-17)24(30)22-23(19-9-11-20(12-10-19)28(3,4)5)29(13-8-14-33-6)27(32)25(22)31/h9-12,15-16,23,30H,8,13-14H2,1-7H3/b24-22+
• InChIKey: FUVZGORPGKRFES-ZNTNEXAZSA-N
• XLogP: 5.07
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108585642) is (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is FUVZGORPGKRFES-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H35NO5/c1-17-15-18(2)26(34-7)21(16-17)24(30)22-23(19-9-11-20(12-10-19)28(3,4)5)29(13-8-14-33-6)27(32)25(22)31/h9-12,15-16,23,30H,8,13-14H2,1-7H3/b24-22+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 465.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).