About [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
[2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631328) has the molecular formula C28H31ClF3NO3
and a molecular weight of 522.01 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| PubChem CID | 66631328 |
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| Molecular Formula | C28H31ClF3NO3 |
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| Molecular Weight | 522.01 g/mol |
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| Exact Mass | 521.19 |
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| IUPAC Name | [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| SMILES | Cc1cc2nc(C(F)(F)F)ccc2c(-c2ccc(Cl)cc2)c1C(COC(=O)C(C)(C)C)OC(C)(C)C |
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| InChI | InChI=1S/C28H31ClF3NO3/c1-16-14-20-19(12-13-22(33-20)28(30,31)32)24(17-8-10-18(29)11-9-17)23(16)21(36-27(5,6)7)15-35-25(34)26(2,3)4/h8-14,21H,15H2,1-7H3 |
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| InChIKey | KAWQLWNBVSYVIF-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 48.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 522.01 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631328) is [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(C(F)(F)F)ccc2c(-c2ccc(Cl)cc2)c1C(COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is KAWQLWNBVSYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3NO3/c1-16-14-20-19(12-13-22(33-20)28(30,31)32)24(17-8-10-18(29)11-9-17)23(16)21(36-27(5,6)7)15-35-25(34)26(2,3)4/h8-14,21H,15H2,1-7H3.
What are the key properties of [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 522.01 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).