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

C32H33NO7 — CID 108687419

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

[4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687419) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108687419
• Molecular Formula: C32H33NO7
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.23
• IUPAC Name: [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(OC(C)=O)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C32H33NO7/c1-7-39-26-16-13-21(17-25(26)32(3,4)5)29(35)27-28(20-11-14-23(15-12-20)40-19(2)34)33(31(37)30(27)36)22-9-8-10-24(18-22)38-6/h8-18,28,35H,7H2,1-6H3/b29-27-
• InChIKey: TXNWVOMPVGTFHH-OHYPFYFLSA-N
• XLogP: 5.94
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• 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	5.94
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687419) is [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

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

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

The InChIKey is TXNWVOMPVGTFHH-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H33NO7/c1-7-39-26-16-13-21(17-25(26)32(3,4)5)29(35)27-28(20-11-14-23(15-12-20)40-19(2)34)33(31(37)30(27)36)22-9-8-10-24(18-22)38-6/h8-18,28,35H,7H2,1-6H3/b29-27-.

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

[4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 543.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).