About [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate
[4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate (PubChem CID 90295508) has the molecular formula C50H44F2O9
and a molecular weight of 826.89 g/mol. Its IUPAC name is [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate.
Molecular Properties
| Compound Name | [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate |
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| PubChem CID | 90295508 |
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| Molecular Formula | C50H44F2O9 |
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| Molecular Weight | 826.89 g/mol |
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| Exact Mass | 826.30 |
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| IUPAC Name | [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate |
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| SMILES | CCC(C)(c1ccc(OC(=O)OCCF)cc1)c1ccc(OC(=O)Oc2ccc(C3(c4ccc(OC(=O)OCCF)c(C)c4)c4ccccc4-c4ccccc43)cc2C)cc1 |
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| InChI | InChI=1S/C50H44F2O9/c1-5-49(4,34-14-20-38(21-15-34)58-46(53)56-28-26-51)35-16-22-39(23-17-35)59-48(55)61-45-25-19-37(31-33(45)3)50(36-18-24-44(32(2)30-36)60-47(54)57-29-27-52)42-12-8-6-10-40(42)41-11-7-9-13-43(41)50/h6-25,30-31H,5,26-29H2,1-4H3 |
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| InChIKey | HCKNOCLZPNDETL-UHFFFAOYSA-N |
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| XLogP | 11.93 |
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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 | 13 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 826.89 |
| LogP ≤ 5 | 11.93 |
| 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-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate?
The IUPAC name of [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate (CID 90295508) is [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate.
What is the SMILES notation for [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate?
The canonical SMILES for [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate is CCC(C)(c1ccc(OC(=O)OCCF)cc1)c1ccc(OC(=O)Oc2ccc(C3(c4ccc(OC(=O)OCCF)c(C)c4)c4ccccc4-c4ccccc43)cc2C)cc1.
What is the InChIKey of [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate?
The InChIKey is HCKNOCLZPNDETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F2O9/c1-5-49(4,34-14-20-38(21-15-34)58-46(53)56-28-26-51)35-16-22-39(23-17-35)59-48(55)61-45-25-19-37(31-33(45)3)50(36-18-24-44(32(2)30-36)60-47(54)57-29-27-52)42-12-8-6-10-40(42)41-11-7-9-13-43(41)50/h6-25,30-31H,5,26-29H2,1-4H3.
What are the key properties of [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate?
[4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate has a molecular weight of 826.89 g/mol, XLogP of 11.93, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[9-[4-(2-fluoroethoxycarbonyloxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]carbonyloxyphenyl]butan-2-yl]phenyl] 2-fluoroethyl carbonate is sourced from PubChem (CID 90295508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).