About [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
[2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631941) has the molecular formula C31H39ClN2O4
and a molecular weight of 539.12 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| PubChem CID | 66631941 |
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| Molecular Formula | C31H39ClN2O4 |
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| Molecular Weight | 539.12 g/mol |
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| Exact Mass | 538.26 |
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| IUPAC Name | [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| SMILES | Cc1cc2nc(N3CCOCC3)ccc2c(-c2ccc(Cl)cc2)c1C(COC(=O)C(C)(C)C)OC(C)(C)C |
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| InChI | InChI=1S/C31H39ClN2O4/c1-20-18-24-23(12-13-26(33-24)34-14-16-36-17-15-34)28(21-8-10-22(32)11-9-21)27(20)25(38-31(5,6)7)19-37-29(35)30(2,3)4/h8-13,18,25H,14-17,19H2,1-7H3 |
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| InChIKey | FUNTWEFLFARALQ-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 60.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 539.12 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631941) is [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-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-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(N3CCOCC3)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-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is FUNTWEFLFARALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O4/c1-20-18-24-23(12-13-26(33-24)34-14-16-36-17-15-34)28(21-8-10-22(32)11-9-21)27(20)25(38-31(5,6)7)19-37-29(35)30(2,3)4/h8-13,18,25H,14-17,19H2,1-7H3.
What are the key properties of [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 539.12 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).