About [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate
[3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate (PubChem CID 143739646) has the molecular formula C44H32N4O4
and a molecular weight of 680.76 g/mol. Its IUPAC name is [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate |
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| PubChem CID | 143739646 |
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| Molecular Formula | C44H32N4O4 |
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| Molecular Weight | 680.76 g/mol |
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| Exact Mass | 680.24 |
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| IUPAC Name | [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1cccc(-c2nc3cc(-c4ccc5nc(-c6cccc(OC(C)=O)c6)c(-c6ccccc6)nc5c4)ccc3nc2C2=CCCC=C2)c1 |
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| InChI | InChI=1S/C44H32N4O4/c1-27(49)51-35-17-9-15-33(23-35)43-42(30-13-7-4-8-14-30)47-39-25-31(20-22-38(39)46-43)32-19-21-37-40(26-32)48-44(41(45-37)29-11-5-3-6-12-29)34-16-10-18-36(24-34)52-28(2)50/h4-5,7-26H,3,6H2,1-2H3 |
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| InChIKey | ONUNJRQLMOMADA-UHFFFAOYSA-N |
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| XLogP | 9.82 |
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| TPSA | 104.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.76 |
| LogP ≤ 5 | 9.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate (CID 143739646) is [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2nc3cc(-c4ccc5nc(-c6cccc(OC(C)=O)c6)c(-c6ccccc6)nc5c4)ccc3nc2C2=CCCC=C2)c1.
What is the InChIKey of [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
The InChIKey is ONUNJRQLMOMADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O4/c1-27(49)51-35-17-9-15-33(23-35)43-42(30-13-7-4-8-14-30)47-39-25-31(20-22-38(39)46-43)32-19-21-37-40(26-32)48-44(41(45-37)29-11-5-3-6-12-29)34-16-10-18-36(24-34)52-28(2)50/h4-5,7-26H,3,6H2,1-2H3.
What are the key properties of [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate?
[3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate has a molecular weight of 680.76 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 143739646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).