About [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
[[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10189860) has the molecular formula C31H27BrF2NO4PS
and a molecular weight of 658.50 g/mol. Its IUPAC name is [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 10189860 |
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| Molecular Formula | C31H27BrF2NO4PS |
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| Molecular Weight | 658.50 g/mol |
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| Exact Mass | 657.05 |
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| IUPAC Name | [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | CSc1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2cncc(Br)c2)cc1 |
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| InChI | InChI=1S/C31H27BrF2NO4PS/c1-41-28-15-13-25(14-16-28)30(17-5-8-22-6-3-2-4-7-22,29(36)24-18-27(32)21-35-20-24)19-23-9-11-26(12-10-23)31(33,34)40(37,38)39/h2-16,18,20-21H,17,19H2,1H3,(H2,37,38,39)/b8-5+ |
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| InChIKey | IBOCMESLHLAHFN-VMPITWQZSA-N |
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| XLogP | 8.26 |
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| TPSA | 87.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.50 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 10189860) is [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is CSc1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IBOCMESLHLAHFN-VMPITWQZSA-N. The full InChI is InChI=1S/C31H27BrF2NO4PS/c1-41-28-15-13-25(14-16-28)30(17-5-8-22-6-3-2-4-7-22,29(36)24-18-27(32)21-35-20-24)19-23-9-11-26(12-10-23)31(33,34)40(37,38)39/h2-16,18,20-21H,17,19H2,1H3,(H2,37,38,39)/b8-5+.
What are the key properties of [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 658.50 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10189860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).