About ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate (PubChem CID 25199206) has the molecular formula C28H30N4O4
and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate |
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| PubChem CID | 25199206 |
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| Molecular Formula | C28H30N4O4 |
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| Molecular Weight | 486.57 g/mol |
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| Exact Mass | 486.23 |
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| IUPAC Name | ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate |
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| SMILES | CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 |
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| InChI | InChI=1S/C28H30N4O4/c1-6-36-27(34)28(19(2)33)26(20-10-14-23(15-11-20)31(3)4)32(28)24-16-12-21(13-17-24)29-30-22-8-7-9-25(18-22)35-5/h7-18,26H,6H2,1-5H3/b30-29+ |
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| InChIKey | MOQAWLMPEZTUFL-QVIHXGFCSA-N |
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| XLogP | 5.63 |
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| TPSA | 83.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.57 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate (CID 25199206) is ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate is CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate?
The InChIKey is MOQAWLMPEZTUFL-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-6-36-27(34)28(19(2)33)26(20-10-14-23(15-11-20)31(3)4)32(28)24-16-12-21(13-17-24)29-30-22-8-7-9-25(18-22)35-5/h7-18,26H,6H2,1-5H3/b30-29+.
What are the key properties of ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate?
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 25199206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).