About [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate
[4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate (PubChem CID 90295512) has the molecular formula C39H38F2O9
and a molecular weight of 688.72 g/mol. Its IUPAC name is [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate.
Molecular Properties
| Compound Name | [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate |
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| PubChem CID | 90295512 |
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| Molecular Formula | C39H38F2O9 |
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| Molecular Weight | 688.72 g/mol |
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| Exact Mass | 688.25 |
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| IUPAC Name | [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate |
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| SMILES | Cc1cc(C2(c3ccc(OC(=O)Oc4ccc(-c5ccc(OC(=O)OCCF)cc5)cc4)c(C)c3)CCCCC2)ccc1OC(=O)OCCF |
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| InChI | InChI=1S/C39H38F2O9/c1-26-24-30(10-16-34(26)49-37(43)46-23-21-41)39(18-4-3-5-19-39)31-11-17-35(27(2)25-31)50-38(44)48-33-14-8-29(9-15-33)28-6-12-32(13-7-28)47-36(42)45-22-20-40/h6-17,24-25H,3-5,18-23H2,1-2H3 |
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| InChIKey | GXNVGPKLRKVYAM-UHFFFAOYSA-N |
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| XLogP | 9.77 |
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| TPSA | 106.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 688.72 |
| LogP ≤ 5 | 9.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate?
The IUPAC name of [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate (CID 90295512) is [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate.
What is the SMILES notation for [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate?
The canonical SMILES for [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate is Cc1cc(C2(c3ccc(OC(=O)Oc4ccc(-c5ccc(OC(=O)OCCF)cc5)cc4)c(C)c3)CCCCC2)ccc1OC(=O)OCCF.
What is the InChIKey of [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate?
The InChIKey is GXNVGPKLRKVYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2O9/c1-26-24-30(10-16-34(26)49-37(43)46-23-21-41)39(18-4-3-5-19-39)31-11-17-35(27(2)25-31)50-38(44)48-33-14-8-29(9-15-33)28-6-12-32(13-7-28)47-36(42)45-22-20-40/h6-17,24-25H,3-5,18-23H2,1-2H3.
What are the key properties of [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate?
[4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate has a molecular weight of 688.72 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[1-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]phenyl] 2-fluoroethyl carbonate is sourced from PubChem (CID 90295512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).