About 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one
4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 68643165) has the molecular formula C28H30F2O3
and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one.
Molecular Properties
| Compound Name | 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one |
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| PubChem CID | 68643165 |
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| Molecular Formula | C28H30F2O3 |
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| Molecular Weight | 452.54 g/mol |
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| Exact Mass | 452.22 |
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| IUPAC Name | 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one |
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| SMILES | COc1ccc(C=C2CC(F)CCC2=O)cc1.Cc1ccc(C=C2CC(F)CCC2=O)cc1 |
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| InChI | InChI=1S/C14H15FO2.C14H15FO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16;1-10-2-4-11(5-3-10)8-12-9-13(15)6-7-14(12)16/h2-3,5-6,8,12H,4,7,9H2,1H3;2-5,8,13H,6-7,9H2,1H3 |
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| InChIKey | SUJAGBLZTOZLDH-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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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 | 452.54 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one (CID 68643165) is 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one is COc1ccc(C=C2CC(F)CCC2=O)cc1.Cc1ccc(C=C2CC(F)CCC2=O)cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is SUJAGBLZTOZLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2.C14H15FO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16;1-10-2-4-11(5-3-10)8-12-9-13(15)6-7-14(12)16/h2-3,5-6,8,12H,4,7,9H2,1H3;2-5,8,13H,6-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 452.54 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).