[3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C33H35NO6 — CID 108688115

About [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688115) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688115
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2cccc(OC(C)=O)c2)cc1C(C)(C)C
• InChI: InChI=1S/C33H35NO6/c1-7-21-12-15-24(16-13-21)34-29(22-10-9-11-25(18-22)40-20(3)35)28(31(37)32(34)38)30(36)23-14-17-27(39-8-2)26(19-23)33(4,5)6/h9-19,29,36H,7-8H2,1-6H3/b30-28+
• InChIKey: LHWZPIXFNXULSJ-SJCQXOIGSA-N
• XLogP: 6.50
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688115) is [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

What is the SMILES notation for [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The canonical SMILES for [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2cccc(OC(C)=O)c2)cc1C(C)(C)C.

What is the InChIKey of [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is LHWZPIXFNXULSJ-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H35NO6/c1-7-21-12-15-24(16-13-21)34-29(22-10-9-11-25(18-22)40-20(3)35)28(31(37)32(34)38)30(36)23-14-17-27(39-8-2)26(19-23)33(4,5)6/h9-19,29,36H,7-8H2,1-6H3/b30-28+.

What are the key properties of [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

[3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 541.64 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).