About (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid
(E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid (PubChem CID 70594755) has the molecular formula C26H26FNO6S
and a molecular weight of 499.56 g/mol. Its IUPAC name is (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid.
Molecular Properties
| Compound Name | (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid |
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| PubChem CID | 70594755 |
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| Molecular Formula | C26H26FNO6S |
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| Molecular Weight | 499.56 g/mol |
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| Exact Mass | 499.15 |
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| IUPAC Name | (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid |
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| SMILES | CSc1ccc(OC2=CCN(CCC(C(=O)c3ccc(F)cc3)/C(=C\C(=O)O)C(=O)O)CC2)cc1 |
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| InChI | InChI=1S/C26H26FNO6S/c1-35-21-8-6-19(7-9-21)34-20-10-13-28(14-11-20)15-12-22(23(26(32)33)16-24(29)30)25(31)17-2-4-18(27)5-3-17/h2-10,16,22H,11-15H2,1H3,(H,29,30)(H,32,33)/b23-16+ |
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| InChIKey | NDJDULOCDQDMSL-XQNSMLJCSA-N |
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| XLogP | 4.50 |
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| TPSA | 104.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.56 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid (CID 70594755) is (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid is CSc1ccc(OC2=CCN(CCC(C(=O)c3ccc(F)cc3)/C(=C\C(=O)O)C(=O)O)CC2)cc1.
What is the InChIKey of (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid?
The InChIKey is NDJDULOCDQDMSL-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H26FNO6S/c1-35-21-8-6-19(7-9-21)34-20-10-13-28(14-11-20)15-12-22(23(26(32)33)16-24(29)30)25(31)17-2-4-18(27)5-3-17/h2-10,16,22H,11-15H2,1H3,(H,29,30)(H,32,33)/b23-16+.
What are the key properties of (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid?
(E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid has a molecular weight of 499.56 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid is sourced from PubChem (CID 70594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).