About [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate
[4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate (PubChem CID 171049154) has the molecular formula C38H33NO5
and a molecular weight of 583.68 g/mol. Its IUPAC name is [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate.
Molecular Properties
| Compound Name | [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate |
|---|
| PubChem CID | 171049154 |
|---|
| Molecular Formula | C38H33NO5 |
|---|
| Molecular Weight | 583.68 g/mol |
|---|
| Exact Mass | 583.24 |
|---|
| IUPAC Name | [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate |
|---|
| SMILES | COc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)c3ccccc3C(=O)N2CC2CC3C=CC2C3)cc1 |
|---|
| InChI | InChI=1S/C38H33NO5/c1-24(40)26-6-5-7-28(22-26)37(42)44-33-18-14-31(15-19-33)38(30-12-16-32(43-2)17-13-30)35-9-4-3-8-34(35)36(41)39(38)23-29-21-25-10-11-27(29)20-25/h3-19,22,25,27,29H,20-21,23H2,1-2H3 |
|---|
| InChIKey | ZHQYLYFLVRMJDI-UHFFFAOYSA-N |
|---|
| XLogP | 7.08 |
|---|
| TPSA | 72.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.68 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate 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 [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate?
The IUPAC name of [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate (CID 171049154) is [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate.
What is the SMILES notation for [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate?
The canonical SMILES for [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate is COc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)c3ccccc3C(=O)N2CC2CC3C=CC2C3)cc1.
What is the InChIKey of [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate?
The InChIKey is ZHQYLYFLVRMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO5/c1-24(40)26-6-5-7-28(22-26)37(42)44-33-18-14-31(15-19-33)38(30-12-16-32(43-2)17-13-30)35-9-4-3-8-34(35)36(41)39(38)23-29-21-25-10-11-27(29)20-25/h3-19,22,25,27,29H,20-21,23H2,1-2H3.
What are the key properties of [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate?
[4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate has a molecular weight of 583.68 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)-3-oxoisoindol-1-yl]phenyl] 3-acetylbenzoate is sourced from PubChem (CID 171049154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).