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

C32H33NO6 — CID 108688294

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

[3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688294) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688294
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(C)c2)C1c1cccc(OC(C)=O)c1
• InChI: InChI=1S/C32H33NO6/c1-18-11-13-23(15-19(18)2)33-28(21-9-8-10-24(16-21)39-20(3)34)27(30(36)31(33)37)29(35)25-17-22(32(4,5)6)12-14-26(25)38-7/h8-17,28,35H,1-7H3/b29-27+
• InChIKey: FBJJUDFMVBFOOJ-ORIPQNMZSA-N
• XLogP: 6.16
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.16
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688294) is [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(C)c2)C1c1cccc(OC(C)=O)c1.

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

The InChIKey is FBJJUDFMVBFOOJ-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33NO6/c1-18-11-13-23(15-19(18)2)33-28(21-9-8-10-24(16-21)39-20(3)34)27(30(36)31(33)37)29(35)25-17-22(32(4,5)6)12-14-26(25)38-7/h8-17,28,35H,1-7H3/b29-27+.

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

[3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 527.62 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).