About 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid
2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 11225700) has the molecular formula C29H27F3O4
and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid |
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| PubChem CID | 11225700 |
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| Molecular Formula | C29H27F3O4 |
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| Molecular Weight | 496.53 g/mol |
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| Exact Mass | 496.19 |
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| IUPAC Name | 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid |
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| SMILES | Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2cccc(C(F)(F)F)c2)c(O)c(C(C)C)c1 |
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| InChI | InChI=1S/C29H27F3O4/c1-17(2)25-14-21(15-26-18(3)10-24(11-19(26)4)36-16-27(33)34)12-22(28(25)35)9-8-20-6-5-7-23(13-20)29(30,31)32/h5-7,10-14,17,35H,15-16H2,1-4H3,(H,33,34) |
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| InChIKey | JBDQUBCGEHOBFH-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.53 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid (CID 11225700) is 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2cccc(C(F)(F)F)c2)c(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is JBDQUBCGEHOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O4/c1-17(2)25-14-21(15-26-18(3)10-24(11-19(26)4)36-16-27(33)34)12-22(28(25)35)9-8-20-6-5-7-23(13-20)29(30,31)32/h5-7,10-14,17,35H,15-16H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 496.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 11225700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).