About [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid
[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid (PubChem CID 173242637) has the molecular formula C31H27BrF2NO4PS
and a molecular weight of 658.50 g/mol. Its IUPAC name is [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid.
Molecular Properties
| Compound Name | [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid |
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| PubChem CID | 173242637 |
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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-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid |
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| SMILES | CSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(OP(=O)(O)C(F)F)cc2)C(=O)c2cncc(Br)c2)cc1 |
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| InChI | InChI=1S/C31H27BrF2NO4PS/c1-41-28-15-11-25(12-16-28)31(17-5-8-22-6-3-2-4-7-22,29(36)24-18-26(32)21-35-20-24)19-23-9-13-27(14-10-23)39-40(37,38)30(33)34/h2-16,18,20-21,30H,17,19H2,1H3,(H,37,38) |
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| InChIKey | IXYMZHQSANAXDT-UHFFFAOYSA-N |
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| XLogP | 8.82 |
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| TPSA | 76.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 8.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid?
The IUPAC name of [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid (CID 173242637) is [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid.
What is the SMILES notation for [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid?
The canonical SMILES for [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid is CSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(OP(=O)(O)C(F)F)cc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid?
The InChIKey is IXYMZHQSANAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrF2NO4PS/c1-41-28-15-11-25(12-16-28)31(17-5-8-22-6-3-2-4-7-22,29(36)24-18-26(32)21-35-20-24)19-23-9-13-27(14-10-23)39-40(37,38)30(33)34/h2-16,18,20-21,30H,17,19H2,1H3,(H,37,38).
What are the key properties of [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid?
[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid has a molecular weight of 658.50 g/mol, XLogP of 8.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid is sourced from PubChem (CID 173242637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).