About [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631760) has the molecular formula C30H38ClNO3
and a molecular weight of 496.09 g/mol. Its IUPAC name is [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| PubChem CID | 66631760 |
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| Molecular Formula | C30H38ClNO3 |
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| Molecular Weight | 496.09 g/mol |
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| Exact Mass | 495.25 |
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| IUPAC Name | [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| SMILES | Cc1cc2nc(C(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C |
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| InChI | InChI=1S/C30H38ClNO3/c1-18(2)23-15-14-22-24(32-23)16-19(3)26(27(22)20-10-12-21(31)13-11-20)25(35-30(7,8)9)17-34-28(33)29(4,5)6/h10-16,18,25H,17H2,1-9H3/t25-/m1/s1 |
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| InChIKey | HDMJKHVCXUOJBW-RUZDIDTESA-N |
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| XLogP | 8.43 |
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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 | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.09 |
| LogP ≤ 5 | 8.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631760) is [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(C(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is HDMJKHVCXUOJBW-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38ClNO3/c1-18(2)23-15-14-22-24(32-23)16-19(3)26(27(22)20-10-12-21(31)13-11-20)25(35-30(7,8)9)17-34-28(33)29(4,5)6/h10-16,18,25H,17H2,1-9H3/t25-/m1/s1.
What are the key properties of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 496.09 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).