About ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate
ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate (PubChem CID 25199205) has the molecular formula C27H27ClN4O3
and a molecular weight of 490.99 g/mol. Its IUPAC name is ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate |
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| PubChem CID | 25199205 |
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| Molecular Formula | C27H27ClN4O3 |
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| Molecular Weight | 490.99 g/mol |
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| Exact Mass | 490.18 |
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| IUPAC Name | ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate |
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| SMILES | CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C27H27ClN4O3/c1-5-35-26(34)27(18(2)33)25(19-6-14-23(15-7-19)31(3)4)32(27)24-16-12-22(13-17-24)30-29-21-10-8-20(28)9-11-21/h6-17,25H,5H2,1-4H3/b30-29+ |
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| InChIKey | CVYCCFZKPBKKNB-QVIHXGFCSA-N |
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| XLogP | 6.27 |
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| TPSA | 74.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.99 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate (CID 25199205) is ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate is CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate?
The InChIKey is CVYCCFZKPBKKNB-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-5-35-26(34)27(18(2)33)25(19-6-14-23(15-7-19)31(3)4)32(27)24-16-12-22(13-17-24)30-29-21-10-8-20(28)9-11-21/h6-17,25H,5H2,1-4H3/b30-29+.
What are the key properties of ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate?
ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 25199205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).