About [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
[[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10190167) has the molecular formula C40H32F2N3O4P
and a molecular weight of 687.68 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 10190167 |
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| Molecular Formula | C40H32F2N3O4P |
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| Molecular Weight | 687.68 g/mol |
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| Exact Mass | 687.21 |
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| IUPAC Name | [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2cccc(-c3cccc(Oc4ccccc4)c3)c2)(c2ccccc2)n2nnc3ccccc32)cc1 |
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| InChI | InChI=1S/C40H32F2N3O4P/c41-40(42,50(46,47)48)34-23-21-29(22-24-34)27-39(33-14-3-1-4-15-33,45-38-20-8-7-19-37(38)43-44-45)28-30-11-9-12-31(25-30)32-13-10-18-36(26-32)49-35-16-5-2-6-17-35/h1-26H,27-28H2,(H2,46,47,48) |
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| InChIKey | JTLAYARFJVXHFF-UHFFFAOYSA-N |
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| XLogP | 9.35 |
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| TPSA | 97.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.68 |
| LogP ≤ 5 | 9.35 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10190167) is [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(Cc2cccc(-c3cccc(Oc4ccccc4)c3)c2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JTLAYARFJVXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F2N3O4P/c41-40(42,50(46,47)48)34-23-21-29(22-24-34)27-39(33-14-3-1-4-15-33,45-38-20-8-7-19-37(38)43-44-45)28-30-11-9-12-31(25-30)32-13-10-18-36(26-32)49-35-16-5-2-6-17-35/h1-26H,27-28H2,(H2,46,47,48).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 687.68 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-[3-(3-phenoxyphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10190167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).