About (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162658814) has the molecular formula C27H22F3N3O6
and a molecular weight of 541.48 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one.
Molecular Properties
| Compound Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one |
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| PubChem CID | 162658814 |
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| Molecular Formula | C27H22F3N3O6 |
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| Molecular Weight | 541.48 g/mol |
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| Exact Mass | 541.15 |
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| IUPAC Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one |
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| SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)cc3O2)cc1O |
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| InChI | InChI=1S/C27H22F3N3O6/c1-37-23-7-4-16(8-20(23)34)24-11-22(36)26-21(35)9-19(10-25(26)39-24)38-14-18-13-33(32-31-18)12-15-2-5-17(6-3-15)27(28,29)30/h2-10,13,24,34-35H,11-12,14H2,1H3/t24-/m0/s1 |
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| InChIKey | ZXTSZRJYHCQBJY-DEOSSOPVSA-N |
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| XLogP | 5.05 |
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| TPSA | 115.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.48 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (CID 162658814) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is ZXTSZRJYHCQBJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22F3N3O6/c1-37-23-7-4-16(8-20(23)34)24-11-22(36)26-21(35)9-19(10-25(26)39-24)38-14-18-13-33(32-31-18)12-15-2-5-17(6-3-15)27(28,29)30/h2-10,13,24,34-35H,11-12,14H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 541.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162658814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).