About 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 162653951) has the molecular formula C27H22N4O6
and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 162653951 |
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| Molecular Formula | C27H22N4O6 |
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| Molecular Weight | 498.50 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile |
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| SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5cccc(C#N)c5)nn4)cc3O2)cc1O |
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| InChI | InChI=1S/C27H22N4O6/c1-35-24-6-5-18(8-21(24)32)25-11-23(34)27-22(33)9-20(10-26(27)37-25)36-15-19-14-31(30-29-19)13-17-4-2-3-16(7-17)12-28/h2-10,14,25,32-33H,11,13,15H2,1H3/t25-/m0/s1 |
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| InChIKey | QTSJBYFSSCGTQE-VWLOTQADSA-N |
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| XLogP | 3.90 |
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| TPSA | 139.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.50 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile (CID 162653951) is 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5cccc(C#N)c5)nn4)cc3O2)cc1O.
What is the InChIKey of 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is QTSJBYFSSCGTQE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-35-24-6-5-18(8-21(24)32)25-11-23(34)27-22(33)9-20(10-26(27)37-25)36-15-19-14-31(30-29-19)13-17-4-2-3-16(7-17)12-28/h2-10,14,25,32-33H,11,13,15H2,1H3/t25-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 498.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162653951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).