About (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
(E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (PubChem CID 18510208) has the molecular formula C39H43BrF2NO4PS
and a molecular weight of 770.72 g/mol. Its IUPAC name is (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.
Molecular Properties
| Compound Name | (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one |
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| PubChem CID | 18510208 |
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| Molecular Formula | C39H43BrF2NO4PS |
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| Molecular Weight | 770.72 g/mol |
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| Exact Mass | 769.18 |
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| IUPAC Name | (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one |
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| SMILES | CSc1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(C)(C)C)cc2)C(=O)c2cncc(Br)c2)cc1 |
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| InChI | InChI=1S/C39H43BrF2NO4PS/c1-36(2,3)46-48(45,47-37(4,5)6)39(41,42)32-17-15-29(16-18-32)25-38(31-19-21-34(49-7)22-20-31,23-11-14-28-12-9-8-10-13-28)35(44)30-24-33(40)27-43-26-30/h8-22,24,26-27H,23,25H2,1-7H3/b14-11+ |
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| InChIKey | VUGOXOMHRPJHPM-SDNWHVSQSA-N |
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| XLogP | 11.91 |
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| TPSA | 65.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 770.72 |
| LogP ≤ 5 | 11.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The IUPAC name of (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one (CID 18510208) is (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The canonical SMILES for (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is CSc1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(C)(C)C)cc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
The InChIKey is VUGOXOMHRPJHPM-SDNWHVSQSA-N. The full InChI is InChI=1S/C39H43BrF2NO4PS/c1-36(2,3)46-48(45,47-37(4,5)6)39(41,42)32-17-15-29(16-18-32)25-38(31-19-21-34(49-7)22-20-31,23-11-14-28-12-9-8-10-13-28)35(44)30-24-33(40)27-43-26-30/h8-22,24,26-27H,23,25H2,1-7H3/b14-11+.
What are the key properties of (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one?
(E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one has a molecular weight of 770.72 g/mol, XLogP of 11.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one is sourced from PubChem (CID 18510208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).