About (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
(2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162656817) has the molecular formula C27H22FN3O7
and a molecular weight of 519.49 g/mol. Its IUPAC name is (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
Molecular Properties
| Compound Name | (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
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| PubChem CID | 162656817 |
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| Molecular Formula | C27H22FN3O7 |
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| Molecular Weight | 519.49 g/mol |
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| Exact Mass | 519.14 |
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| IUPAC Name | (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
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| SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccc(F)cc5)nn4)cc3O2)cc1O |
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| InChI | InChI=1S/C27H22FN3O7/c1-36-24-7-4-16(8-20(24)32)25-11-22(34)27-21(33)9-19(10-26(27)38-25)37-14-18-12-31(30-29-18)13-23(35)15-2-5-17(28)6-3-15/h2-10,12,25,32-33H,11,13-14H2,1H3/t25-/m0/s1 |
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| InChIKey | SCTFUGPFNPLYFR-VWLOTQADSA-N |
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| XLogP | 4.01 |
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| TPSA | 133.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.49 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162656817) is (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccc(F)cc5)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is SCTFUGPFNPLYFR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22FN3O7/c1-36-24-7-4-16(8-20(24)32)25-11-22(34)27-21(33)9-19(10-26(27)38-25)37-14-18-12-31(30-29-18)13-23(35)15-2-5-17(28)6-3-15/h2-10,12,25,32-33H,11,13-14H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 519.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[1-[2-(4-fluorophenyl)-2-oxoethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162656817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).