About [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate
[2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate (PubChem CID 59800483) has the molecular formula C48H34N4O8
and a molecular weight of 794.82 g/mol. Its IUPAC name is [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate |
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| PubChem CID | 59800483 |
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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 | [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5OC(C)=O)c(-c5ccccc5OC(C)=O)nc4c3)cc2nc1-c1ccccc1OC(C)=O |
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| InChI | InChI=1S/C48H34N4O8/c1-27(53)57-41-17-9-5-13-33(41)45-47(35-15-7-11-19-43(35)59-29(3)55)51-39-25-31(21-23-37(39)49-45)32-22-24-38-40(26-32)52-48(36-16-8-12-20-44(36)60-30(4)56)46(50-38)34-14-6-10-18-42(34)58-28(2)54/h5-26H,1-4H3 |
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| InChIKey | UALXOGIIMDARHB-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 |
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| 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 [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate (CID 59800483) is [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5OC(C)=O)c(-c5ccccc5OC(C)=O)nc4c3)cc2nc1-c1ccccc1OC(C)=O.
What is the InChIKey of [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
The InChIKey is UALXOGIIMDARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O8/c1-27(53)57-41-17-9-5-13-33(41)45-47(35-15-7-11-19-43(35)59-29(3)55)51-39-25-31(21-23-37(39)49-45)32-22-24-38-40(26-32)52-48(36-16-8-12-20-44(36)60-30(4)56)46(50-38)34-14-6-10-18-42(34)58-28(2)54/h5-26H,1-4H3.
What are the key properties of [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate?
[2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-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 [2-[3-(2-acetyloxyphenyl)-6-[2,3-bis(2-acetyloxyphenyl)quinoxalin-6-yl]quinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 59800483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).