About (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one
(E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one (PubChem CID 58083415) has the molecular formula C26H18Cl3F3N2O2
and a molecular weight of 553.80 g/mol. Its IUPAC name is (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one.
Molecular Properties
| Compound Name | (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one |
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| PubChem CID | 58083415 |
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| Molecular Formula | C26H18Cl3F3N2O2 |
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| Molecular Weight | 553.80 g/mol |
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| Exact Mass | 552.04 |
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| IUPAC Name | (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one |
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| SMILES | O=C(/C=C/c1ccccc1)CNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl |
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| InChI | InChI=1S/C26H18Cl3F3N2O2/c27-19-11-18(12-20(28)13-19)25(26(30,31)32)14-24(34-36-25)17-7-9-22(29)23(10-17)33-15-21(35)8-6-16-4-2-1-3-5-16/h1-13,33H,14-15H2/b8-6+ |
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| InChIKey | BKWAJVARCPDZKF-SOFGYWHQSA-N |
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| XLogP | 7.92 |
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| TPSA | 50.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.80 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one (CID 58083415) is (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)CNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one?
The InChIKey is BKWAJVARCPDZKF-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H18Cl3F3N2O2/c27-19-11-18(12-20(28)13-19)25(26(30,31)32)14-24(34-36-25)17-7-9-22(29)23(10-17)33-15-21(35)8-6-16-4-2-1-3-5-16/h1-13,33H,14-15H2/b8-6+.
What are the key properties of (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one?
(E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one has a molecular weight of 553.80 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 58083415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).