About methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate
methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate (PubChem CID 19434915) has the molecular formula C21H18F3N3O6
and a molecular weight of 465.38 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate |
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| PubChem CID | 19434915 |
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| Molecular Formula | C21H18F3N3O6 |
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| Molecular Weight | 465.38 g/mol |
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| Exact Mass | 465.11 |
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| IUPAC Name | methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate |
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| SMILES | COC(=O)CNCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F |
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| InChI | InChI=1S/C21H18F3N3O6/c1-31-15(29)6-27-7-16(30)32-8-10-18(23)20(26)17-13(28)5-14(33-21(17)19(10)24)9-2-3-12(25)11(22)4-9/h2-5,27H,6-8,25-26H2,1H3 |
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| InChIKey | RAYIMPMYCOYWHN-UHFFFAOYSA-N |
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| XLogP | 1.85 |
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| TPSA | 146.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 465.38 |
| LogP ≤ 5 | 1.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate (CID 19434915) is methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate is COC(=O)CNCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate?
The InChIKey is RAYIMPMYCOYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c1-31-15(29)6-27-7-16(30)32-8-10-18(23)20(26)17-13(28)5-14(33-21(17)19(10)24)9-2-3-12(25)11(22)4-9/h2-5,27H,6-8,25-26H2,1H3.
What are the key properties of methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate has a molecular weight of 465.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methoxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 19434915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).