About [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate
[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate (PubChem CID 135201939) has the molecular formula C24H18FNO7
and a molecular weight of 451.41 g/mol. Its IUPAC name is [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate.
Molecular Properties
| Compound Name | [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate |
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| PubChem CID | 135201939 |
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| Molecular Formula | C24H18FNO7 |
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| Molecular Weight | 451.41 g/mol |
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| Exact Mass | 451.11 |
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| IUPAC Name | [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate |
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| SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC(=O)/C=C/c4ccc(F)cn4)cc3O2)cc1O |
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| InChI | InChI=1S/C24H18FNO7/c1-31-20-6-2-13(8-17(20)27)21-11-19(29)24-18(28)9-16(10-22(24)33-21)32-23(30)7-5-15-4-3-14(25)12-26-15/h2-10,12,21,27-28H,11H2,1H3/b7-5+/t21-/m0/s1 |
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| InChIKey | YEBHZLUKJROFSX-XYASWCNUSA-N |
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| XLogP | 3.97 |
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| TPSA | 115.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 451.41 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The IUPAC name of [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate (CID 135201939) is [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC(=O)/C=C/c4ccc(F)cn4)cc3O2)cc1O.
What is the InChIKey of [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The InChIKey is YEBHZLUKJROFSX-XYASWCNUSA-N. The full InChI is InChI=1S/C24H18FNO7/c1-31-20-6-2-13(8-17(20)27)21-11-19(29)24-18(28)9-16(10-22(24)33-21)32-23(30)7-5-15-4-3-14(25)12-26-15/h2-10,12,21,27-28H,11H2,1H3/b7-5+/t21-/m0/s1.
What are the key properties of [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate has a molecular weight of 451.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 135201939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).