[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate

C29H33F3N2O6 — CID 87284455

About [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate

[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate (PubChem CID 87284455) has the molecular formula C29H33F3N2O6 and a molecular weight of 562.59 g/mol. Its IUPAC name is [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87284455
• Molecular Formula: C29H33F3N2O6
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.23
• IUPAC Name: [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C1/c2cc(C(OC)C(=O)OC(=O)C(F)(F)F)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H33F3N2O6/c1-27(2,3)19-11-17(12-20(22(19)36)28(4,5)6)21(35)14-34-13-16-9-8-15(10-18(16)24(34)33)23(39-7)25(37)40-26(38)29(30,31)32/h8-12,23,33,36H,13-14H2,1-7H3/b33-24-
• InChIKey: VQAIBTRHNFLOIZ-GIBOGKFOSA-N
• XLogP: 5.33
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate (CID 87284455) is [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate is [H]/N=C1/c2cc(C(OC)C(=O)OC(=O)C(F)(F)F)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate?

The InChIKey is VQAIBTRHNFLOIZ-GIBOGKFOSA-N. The full InChI is InChI=1S/C29H33F3N2O6/c1-27(2,3)19-11-17(12-20(22(19)36)28(4,5)6)21(35)14-34-13-16-9-8-15(10-18(16)24(34)33)23(39-7)25(37)40-26(38)29(30,31)32/h8-12,23,33,36H,13-14H2,1-7H3/b33-24-.

What are the key properties of [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate?

[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate has a molecular weight of 562.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87284455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).