About 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid
2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid (PubChem CID 11570051) has the molecular formula C28H28F3NO6
and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid |
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| PubChem CID | 11570051 |
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| Molecular Formula | C28H28F3NO6 |
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| Molecular Weight | 531.53 g/mol |
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| Exact Mass | 531.19 |
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| IUPAC Name | 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid |
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| SMILES | Cc1cc(C(C)C(=O)O)ccc1-c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cn1 |
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| InChI | InChI=1S/C28H28F3NO6/c1-15-12-17(16(2)25(34)35)6-9-20(15)22-11-8-19(13-32-22)37-14-18-7-10-21(28(29,30)31)24(33)23(18)26(36)38-27(3,4)5/h6-13,16,33H,14H2,1-5H3,(H,34,35) |
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| InChIKey | ISELSJWRHFWFLG-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 105.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.53 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid?
The IUPAC name of 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid (CID 11570051) is 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid is Cc1cc(C(C)C(=O)O)ccc1-c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid?
The InChIKey is ISELSJWRHFWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO6/c1-15-12-17(16(2)25(34)35)6-9-20(15)22-11-8-19(13-32-22)37-14-18-7-10-21(28(29,30)31)24(33)23(18)26(36)38-27(3,4)5/h6-13,16,33H,14H2,1-5H3,(H,34,35).
What are the key properties of 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid?
2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid has a molecular weight of 531.53 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).