About [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18510247) has the molecular formula C31H26F3O6P
and a molecular weight of 582.51 g/mol. Its IUPAC name is [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 18510247 |
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| Molecular Formula | C31H26F3O6P |
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| Molecular Weight | 582.51 g/mol |
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| Exact Mass | 582.14 |
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| IUPAC Name | [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | COC(=O)c1ccc(C(=O)C(Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C31H26F3O6P/c1-40-29(36)24-11-9-23(10-12-24)28(35)30(19-21-5-3-2-4-6-21,25-15-17-27(32)18-16-25)20-22-7-13-26(14-8-22)31(33,34)41(37,38)39/h2-18H,19-20H2,1H3,(H2,37,38,39) |
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| InChIKey | RRJOBXKQVHPDTN-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 100.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 582.51 |
| LogP ≤ 5 | 6.45 |
| 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-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 18510247) is [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(=O)C(Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is RRJOBXKQVHPDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3O6P/c1-40-29(36)24-11-9-23(10-12-24)28(35)30(19-21-5-3-2-4-6-21,25-15-17-27(32)18-16-25)20-22-7-13-26(14-8-22)31(33,34)41(37,38)39/h2-18H,19-20H2,1H3,(H2,37,38,39).
What are the key properties of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 582.51 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18510247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).