About [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate
[4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate (PubChem CID 59800471) has the molecular formula C48H34N4O8
and a molecular weight of 794.82 g/mol. Its IUPAC name is [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate |
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| PubChem CID | 59800471 |
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| Molecular Formula | C48H34N4O8 |
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| Molecular Weight | 794.82 g/mol |
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| Exact Mass | 794.24 |
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| IUPAC Name | [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OC(C)=O)cc6)c(-c6ccc(OC(C)=O)cc6)nc5c4)cc3nc2-c2ccc(OC(C)=O)cc2)cc1 |
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| InChI | InChI=1S/C48H34N4O8/c1-27(53)57-37-15-5-31(6-16-37)45-47(33-9-19-39(20-10-33)59-29(3)55)51-43-25-35(13-23-41(43)49-45)36-14-24-42-44(26-36)52-48(34-11-21-40(22-12-34)60-30(4)56)46(50-42)32-7-17-38(18-8-32)58-28(2)54/h5-26H,1-4H3 |
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| InChIKey | AIMAMDPPYOBVEX-UHFFFAOYSA-N |
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| XLogP | 9.61 |
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| TPSA | 156.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 794.82 |
| LogP ≤ 5 | 9.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate (CID 59800471) is [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OC(C)=O)cc6)c(-c6ccc(OC(C)=O)cc6)nc5c4)cc3nc2-c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The InChIKey is AIMAMDPPYOBVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O8/c1-27(53)57-37-15-5-31(6-16-37)45-47(33-9-19-39(20-10-33)59-29(3)55)51-43-25-35(13-23-41(43)49-45)36-14-24-42-44(26-36)52-48(34-11-21-40(22-12-34)60-30(4)56)46(50-42)32-7-17-38(18-8-32)58-28(2)54/h5-26H,1-4H3.
What are the key properties of [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
[4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate has a molecular weight of 794.82 g/mol, XLogP of 9.61, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxyphenyl)-6-[2,3-bis(4-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 59800471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).