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

C33H35NO6 — CID 108683430

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

methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108683430) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108683430
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(CC)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C33H35NO6/c1-7-20-12-14-21(15-13-20)28-27(29(35)22-16-17-26(40-8-2)25(19-22)33(3,4)5)30(36)31(37)34(28)24-11-9-10-23(18-24)32(38)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-
• InChIKey: QGIOEEGHAJIWGJ-OHYPFYFLSA-N
• XLogP: 6.36
• 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	6.36
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108683430) is methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(CC)cc2)cc1C(C)(C)C.

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

The InChIKey is QGIOEEGHAJIWGJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H35NO6/c1-7-20-12-14-21(15-13-20)28-27(29(35)22-16-17-26(40-8-2)25(19-22)33(3,4)5)30(36)31(37)34(28)24-11-9-10-23(18-24)32(38)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-.

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

methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 541.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108683430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).