About methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 164612328) has the molecular formula C28H21FN2O5
and a molecular weight of 484.48 g/mol. Its IUPAC name is methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate |
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| PubChem CID | 164612328 |
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| Molecular Formula | C28H21FN2O5 |
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| Molecular Weight | 484.48 g/mol |
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| Exact Mass | 484.14 |
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| IUPAC Name | methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate |
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| SMILES | COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(C)c(F)c4)cc3)c2)on1 |
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| InChI | InChI=1S/C28H21FN2O5/c1-17-6-10-20(15-23(17)29)25(32)13-9-18-7-11-19(12-8-18)27(33)30-22-5-3-4-21(14-22)26-16-24(31-36-26)28(34)35-2/h3-16H,1-2H3,(H,30,33)/b13-9+ |
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| InChIKey | RJMPKDVVXKPYHB-UKTHLTGXSA-N |
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| XLogP | 5.72 |
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| TPSA | 98.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 484.48 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (CID 164612328) is methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(C)c(F)c4)cc3)c2)on1.
What is the InChIKey of methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is RJMPKDVVXKPYHB-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H21FN2O5/c1-17-6-10-20(15-23(17)29)25(32)13-9-18-7-11-19(12-8-18)27(33)30-22-5-3-4-21(14-22)26-16-24(31-36-26)28(34)35-2/h3-16H,1-2H3,(H,30,33)/b13-9+.
What are the key properties of methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?
methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164612328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).