About [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene
[6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene (PubChem CID 68507360) has the molecular formula C34H48Cl2O
and a molecular weight of 543.66 g/mol. Its IUPAC name is [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene.
Molecular Properties
| Compound Name | [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene |
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| PubChem CID | 68507360 |
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| Molecular Formula | C34H48Cl2O |
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| Molecular Weight | 543.66 g/mol |
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| Exact Mass | 542.31 |
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| IUPAC Name | [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene |
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| SMILES | CC(C)C1CCC(C)(Cl)C(Cc2ccccc2)C1OC1C(C(C)C)CCC(C)(Cl)C1Cc1ccccc1 |
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| InChI | InChI=1S/C34H48Cl2O/c1-23(2)27-17-19-33(5,35)29(21-25-13-9-7-10-14-25)31(27)37-32-28(24(3)4)18-20-34(6,36)30(32)22-26-15-11-8-12-16-26/h7-16,23-24,27-32H,17-22H2,1-6H3 |
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| InChIKey | GUBKVCNELDGBEG-UHFFFAOYSA-N |
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| XLogP | 9.59 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.66 |
| LogP ≤ 5 | 9.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene?
The IUPAC name of [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene (CID 68507360) is [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene.
What is the SMILES notation for [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene?
The canonical SMILES for [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene is CC(C)C1CCC(C)(Cl)C(Cc2ccccc2)C1OC1C(C(C)C)CCC(C)(Cl)C1Cc1ccccc1.
What is the InChIKey of [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene?
The InChIKey is GUBKVCNELDGBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Cl2O/c1-23(2)27-17-19-33(5,35)29(21-25-13-9-7-10-14-25)31(27)37-32-28(24(3)4)18-20-34(6,36)30(32)22-26-15-11-8-12-16-26/h7-16,23-24,27-32H,17-22H2,1-6H3.
What are the key properties of [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene?
[6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene has a molecular weight of 543.66 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-3-chloro-3-methyl-6-propan-2-ylcyclohexyl)oxy-2-chloro-2-methyl-5-propan-2-ylcyclohexyl]methylbenzene is sourced from PubChem (CID 68507360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).