About 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone
1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone (PubChem CID 89244238) has the molecular formula C45H34N4O2
and a molecular weight of 662.79 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone |
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| PubChem CID | 89244238 |
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| Molecular Formula | C45H34N4O2 |
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| Molecular Weight | 662.79 g/mol |
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| Exact Mass | 662.27 |
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| IUPAC Name | 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone |
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| SMILES | C=C(/C(=N\c1cc(-c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)ccc1N)c1ccc(C(C)=O)cc1)c1ccc(C(C)=O)cc1 |
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| InChI | InChI=1S/C45H34N4O2/c1-28(31-14-16-32(17-15-31)29(2)50)43(36-20-18-33(19-21-36)30(3)51)48-41-26-37(22-24-39(41)46)38-23-25-40-42(27-38)49-45(35-12-8-5-9-13-35)44(47-40)34-10-6-4-7-11-34/h4-27H,1,46H2,2-3H3/b48-43+ |
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| InChIKey | FXPRMDNQEDJFKA-VIFQPKRCSA-N |
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| XLogP | 10.45 |
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| TPSA | 98.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.79 |
| LogP ≤ 5 | 10.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone (CID 89244238) is 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone is C=C(/C(=N\c1cc(-c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)ccc1N)c1ccc(C(C)=O)cc1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The InChIKey is FXPRMDNQEDJFKA-VIFQPKRCSA-N. The full InChI is InChI=1S/C45H34N4O2/c1-28(31-14-16-32(17-15-31)29(2)50)43(36-20-18-33(19-21-36)30(3)51)48-41-26-37(22-24-39(41)46)38-23-25-40-42(27-38)49-45(35-12-8-5-9-13-35)44(47-40)34-10-6-4-7-11-34/h4-27H,1,46H2,2-3H3/b48-43+.
What are the key properties of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone has a molecular weight of 662.79 g/mol, XLogP of 10.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone is sourced from PubChem (CID 89244238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).