About [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
[3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (PubChem CID 1149120) has the molecular formula C33H20N2O9
and a molecular weight of 588.53 g/mol. Its IUPAC name is [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate |
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| PubChem CID | 1149120 |
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| Molecular Formula | C33H20N2O9 |
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| Molecular Weight | 588.53 g/mol |
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| Exact Mass | 588.12 |
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| IUPAC Name | [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(OC(C)=O)c4)C5=O)cc3C2=O)c1 |
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| InChI | InChI=1S/C33H20N2O9/c1-17(36)43-23-7-3-5-21(15-23)34-30(39)25-11-9-19(13-27(25)32(34)41)29(38)20-10-12-26-28(14-20)33(42)35(31(26)40)22-6-4-8-24(16-22)44-18(2)37/h3-16H,1-2H3 |
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| InChIKey | FZNTXTCEOPRPML-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 144.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.53 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The IUPAC name of [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (CID 1149120) is [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(OC(C)=O)c4)C5=O)cc3C2=O)c1.
What is the InChIKey of [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The InChIKey is FZNTXTCEOPRPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O9/c1-17(36)43-23-7-3-5-21(15-23)34-30(39)25-11-9-19(13-27(25)32(34)41)29(38)20-10-12-26-28(14-20)33(42)35(31(26)40)22-6-4-8-24(16-22)44-18(2)37/h3-16H,1-2H3.
What are the key properties of [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
[3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate has a molecular weight of 588.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 1149120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).