About 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 10151540) has the molecular formula C26H24FNO5
and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid |
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| PubChem CID | 10151540 |
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| Molecular Formula | C26H24FNO5 |
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| Molecular Weight | 449.48 g/mol |
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| Exact Mass | 449.16 |
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| IUPAC Name | 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid |
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| SMILES | Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3)c1)CCC2 |
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| InChI | InChI=1S/C26H24FNO5/c1-15-13-22(28-25(30)26(31)32)20-3-2-4-21(20)24(15)33-19-11-12-23(29)17(14-19)8-5-16-6-9-18(27)10-7-16/h6-7,9-14,29H,2-5,8H2,1H3,(H,28,30)(H,31,32) |
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| InChIKey | UPMRTQDKLMFKOV-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 95.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 449.48 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 10151540) is 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3)c1)CCC2.
What is the InChIKey of 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is UPMRTQDKLMFKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-15-13-22(28-25(30)26(31)32)20-3-2-4-21(20)24(15)33-19-11-12-23(29)17(14-19)8-5-16-6-9-18(27)10-7-16/h6-7,9-14,29H,2-5,8H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10151540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).