About (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide (PubChem CID 87283749) has the molecular formula C28H35N3O3
and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide |
|---|
| PubChem CID | 87283749 |
|---|
| Molecular Formula | C28H35N3O3 |
|---|
| Molecular Weight | 461.61 g/mol |
|---|
| Exact Mass | 461.27 |
|---|
| IUPAC Name | (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide |
|---|
| SMILES | [H]/N=C1/c2cc(/C=C(\C)C(N)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
|---|
| InChI | InChI=1S/C28H35N3O3/c1-16(26(30)34)10-17-8-9-18-14-31(25(29)20(18)11-17)15-23(32)19-12-21(27(2,3)4)24(33)22(13-19)28(5,6)7/h8-13,29,33H,14-15H2,1-7H3,(H2,30,34)/b16-10+,29-25- |
|---|
| InChIKey | SZWYKFTYLDYKFJ-WWCHEDQZSA-N |
|---|
| XLogP | 4.90 |
|---|
| TPSA | 107.48 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 461.61 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide (CID 87283749) is (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide is [H]/N=C1/c2cc(/C=C(\C)C(N)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide?
The InChIKey is SZWYKFTYLDYKFJ-WWCHEDQZSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-16(26(30)34)10-17-8-9-18-14-31(25(29)20(18)11-17)15-23(32)19-12-21(27(2,3)4)24(33)22(13-19)28(5,6)7/h8-13,29,33H,14-15H2,1-7H3,(H2,30,34)/b16-10+,29-25-.
What are the key properties of (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide?
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide has a molecular weight of 461.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 87283749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).