About ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 67227924) has the molecular formula C34H37Cl2FN2O3
and a molecular weight of 611.59 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
Molecular Properties
| Compound Name | ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate |
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| PubChem CID | 67227924 |
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| Molecular Formula | C34H37Cl2FN2O3 |
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| Molecular Weight | 611.59 g/mol |
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| Exact Mass | 610.22 |
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| IUPAC Name | ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate |
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| SMILES | CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(Cl)c1F |
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| InChI | InChI=1S/C34H37Cl2FN2O3/c1-4-41-33(40)27-13-12-26(20-31(27)42-30-7-5-6-29(36)32(30)37)39-18-16-38(17-19-39)22-24-14-15-34(2,3)21-28(24)23-8-10-25(35)11-9-23/h5-13,20H,4,14-19,21-22H2,1-3H3 |
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| InChIKey | KQLJJEYFRJZNDX-UHFFFAOYSA-N |
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| XLogP | 8.89 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.59 |
| LogP ≤ 5 | 8.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 67227924) is ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc(Cl)c1F.
What is the InChIKey of ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is KQLJJEYFRJZNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2FN2O3/c1-4-41-33(40)27-13-12-26(20-31(27)42-30-7-5-6-29(36)32(30)37)39-18-16-38(17-19-39)22-24-14-15-34(2,3)21-28(24)23-8-10-25(35)11-9-23/h5-13,20H,4,14-19,21-22H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 611.59 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 67227924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).