methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C32H33NO7 — CID 108690514

About methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108690514) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108690514
• Molecular Formula: C32H33NO7
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.23
• IUPAC Name: methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2c2ccc(O)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C32H33NO7/c1-6-40-25-16-13-22(17-24(25)32(2,3)4)28(35)26-27(20-11-14-23(34)15-12-20)33(30(37)29(26)36)18-19-7-9-21(10-8-19)31(38)39-5/h7-17,27,34-35H,6,18H2,1-5H3/b28-26-
• InChIKey: YGUTYACLGCYZRH-SGEDCAFJSA-N
• XLogP: 5.50
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108690514) is methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2c2ccc(O)cc2)cc1C(C)(C)C.

What is the InChIKey of methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The InChIKey is YGUTYACLGCYZRH-SGEDCAFJSA-N. The full InChI is InChI=1S/C32H33NO7/c1-6-40-25-16-13-22(17-24(25)32(2,3)4)28(35)26-27(20-11-14-23(34)15-12-20)33(30(37)29(26)36)18-19-7-9-21(10-8-19)31(38)39-5/h7-17,27,34-35H,6,18H2,1-5H3/b28-26-.

What are the key properties of methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108690514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).