About methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 46091192) has the molecular formula C33H34ClN3O6
and a molecular weight of 604.10 g/mol. Its IUPAC name is methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate |
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| PubChem CID | 46091192 |
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| Molecular Formula | C33H34ClN3O6 |
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| Molecular Weight | 604.10 g/mol |
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| Exact Mass | 603.21 |
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| IUPAC Name | methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(COC(CN2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)c2cccc(OC)c2)cc1 |
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| InChI | InChI=1S/C33H34ClN3O6/c1-22-30(31(35-43-22)27-9-4-5-10-28(27)34)32(38)37-17-15-36(16-18-37)20-29(25-7-6-8-26(19-25)40-2)42-21-23-11-13-24(14-12-23)33(39)41-3/h4-14,19,29H,15-18,20-21H2,1-3H3 |
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| InChIKey | WGSWJBXPKXOLKP-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 94.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.10 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 46091192) is methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The InChIKey is WGSWJBXPKXOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O6/c1-22-30(31(35-43-22)27-9-4-5-10-28(27)34)32(38)37-17-15-36(16-18-37)20-29(25-7-6-8-26(19-25)40-2)42-21-23-11-13-24(14-12-23)33(39)41-3/h4-14,19,29H,15-18,20-21H2,1-3H3.
What are the key properties of methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 604.10 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 46091192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).