About [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate (PubChem CID 90295507) has the molecular formula C43H47FO6
and a molecular weight of 678.84 g/mol. Its IUPAC name is [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate.
Molecular Properties
| Compound Name | [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate |
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| PubChem CID | 90295507 |
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| Molecular Formula | C43H47FO6 |
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| Molecular Weight | 678.84 g/mol |
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| Exact Mass | 678.34 |
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| IUPAC Name | [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate |
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| SMILES | Cc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C5(c6ccc(OC(=O)OCCF)cc6)CCCCC5)cc4)c(C)c3)CCCCC2)cc1C |
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| InChI | InChI=1S/C43H47FO6/c1-30-10-11-35(28-31(30)2)43(24-8-5-9-25-43)36-16-21-39(32(3)29-36)50-41(46)49-38-19-14-34(15-20-38)42(22-6-4-7-23-42)33-12-17-37(18-13-33)48-40(45)47-27-26-44/h10-21,28-29H,4-9,22-27H2,1-3H3 |
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| InChIKey | UNGNGSXBXRXNEU-UHFFFAOYSA-N |
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| XLogP | 11.17 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 678.84 |
| LogP ≤ 5 | 11.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The IUPAC name of [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate (CID 90295507) is [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate.
What is the SMILES notation for [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The canonical SMILES for [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate is Cc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C5(c6ccc(OC(=O)OCCF)cc6)CCCCC5)cc4)c(C)c3)CCCCC2)cc1C.
What is the InChIKey of [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
The InChIKey is UNGNGSXBXRXNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FO6/c1-30-10-11-35(28-31(30)2)43(24-8-5-9-25-43)36-16-21-39(32(3)29-36)50-41(46)49-38-19-14-34(15-20-38)42(22-6-4-7-23-42)33-12-17-37(18-13-33)48-40(45)47-27-26-44/h10-21,28-29H,4-9,22-27H2,1-3H3.
What are the key properties of [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate?
[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate has a molecular weight of 678.84 g/mol, XLogP of 11.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate is sourced from PubChem (CID 90295507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).