About (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
(E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52941786) has the molecular formula C23H16ClFN2O5S
and a molecular weight of 486.91 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one |
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| PubChem CID | 52941786 |
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| Molecular Formula | C23H16ClFN2O5S |
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| Molecular Weight | 486.91 g/mol |
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| Exact Mass | 486.05 |
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| IUPAC Name | (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one |
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| SMILES | Cc1ccc(CS/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 |
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| InChI | InChI=1S/C23H16ClFN2O5S/c1-14-2-4-15(5-3-14)13-33-22(11-16-6-9-19(25)21(10-16)27(31)32)23(28)17-7-8-18(24)20(12-17)26(29)30/h2-12H,13H2,1H3/b22-11+ |
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| InChIKey | REIYRZFPYRCLHP-SSDVNMTOSA-N |
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| XLogP | 6.76 |
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| TPSA | 103.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.91 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52941786) is (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is REIYRZFPYRCLHP-SSDVNMTOSA-N. The full InChI is InChI=1S/C23H16ClFN2O5S/c1-14-2-4-15(5-3-14)13-33-22(11-16-6-9-19(25)21(10-16)27(31)32)23(28)17-7-8-18(24)20(12-17)26(29)30/h2-12H,13H2,1H3/b22-11+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 486.91 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).