About [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (PubChem CID 19659106) has the molecular formula C24H16BrClF3N3O4
and a molecular weight of 582.76 g/mol. Its IUPAC name is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.
Molecular Properties
| Compound Name | [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate |
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| PubChem CID | 19659106 |
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| Molecular Formula | C24H16BrClF3N3O4 |
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| Molecular Weight | 582.76 g/mol |
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| Exact Mass | 581.00 |
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| IUPAC Name | [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate |
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| SMILES | C/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2Br)cc1 |
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| InChI | InChI=1S/C24H16BrClF3N3O4/c1-13(14-6-9-16(10-7-14)36-23(35)17-4-2-3-5-18(17)25)31-32-22(34)21(33)30-20-12-15(24(27,28)29)8-11-19(20)26/h2-12H,1H3,(H,30,33)(H,32,34)/b31-13+ |
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| InChIKey | SQZHPLKWOHJMTA-IURWMYGYSA-N |
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| XLogP | 5.82 |
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| TPSA | 96.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.76 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (CID 19659106) is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is C/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The InChIKey is SQZHPLKWOHJMTA-IURWMYGYSA-N. The full InChI is InChI=1S/C24H16BrClF3N3O4/c1-13(14-6-9-16(10-7-14)36-23(35)17-4-2-3-5-18(17)25)31-32-22(34)21(33)30-20-12-15(24(27,28)29)8-11-19(20)26/h2-12H,1H3,(H,30,33)(H,32,34)/b31-13+.
What are the key properties of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate has a molecular weight of 582.76 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19659106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).