About [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
[[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10189628) has the molecular formula C35H30F2N3O3PS
and a molecular weight of 641.68 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 10189628 |
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| Molecular Formula | C35H30F2N3O3PS |
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| Molecular Weight | 641.68 g/mol |
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| Exact Mass | 641.17 |
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| IUPAC Name | [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | CSc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1 |
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| InChI | InChI=1S/C35H30F2N3O3PS/c1-45-31-21-17-28(18-22-31)27-15-11-25(12-16-27)23-34(29-7-3-2-4-8-29,40-33-10-6-5-9-32(33)38-39-40)24-26-13-19-30(20-14-26)35(36,37)44(41,42)43/h2-22H,23-24H2,1H3,(H2,41,42,43) |
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| InChIKey | LDNISKIDOAEPAI-UHFFFAOYSA-N |
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| XLogP | 8.28 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.68 |
| LogP ≤ 5 | 8.28 |
| 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-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10189628) is [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is CSc1ccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is LDNISKIDOAEPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N3O3PS/c1-45-31-21-17-28(18-22-31)27-15-11-25(12-16-27)23-34(29-7-3-2-4-8-29,40-33-10-6-5-9-32(33)38-39-40)24-26-13-19-30(20-14-26)35(36,37)44(41,42)43/h2-22H,23-24H2,1H3,(H2,41,42,43).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 641.68 g/mol, XLogP of 8.28, 10 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-[4-(4-methylsulfanylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10189628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).