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

C32H33NO5 — CID 108687829

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

[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687829) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108687829
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C32H33NO5/c1-18-9-13-24(16-20(18)3)33-28(22-10-14-25(15-11-22)38-21(4)34)27(30(36)31(33)37)29(35)26-17-23(32(5,6)7)12-8-19(26)2/h8-17,28,35H,1-7H3/b29-27+
• InChIKey: GNZJTRJKTANVHY-ORIPQNMZSA-N
• XLogP: 6.46
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.46
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': '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-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687829) is [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc(C)c(C)c2)cc1.

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

The InChIKey is GNZJTRJKTANVHY-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33NO5/c1-18-9-13-24(16-20(18)3)33-28(22-10-14-25(15-11-22)38-21(4)34)27(30(36)31(33)37)29(35)26-17-23(32(5,6)7)12-8-19(26)2/h8-17,28,35H,1-7H3/b29-27+.

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

[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 511.62 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).