About [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate
[7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate (PubChem CID 134359427) has the molecular formula C53H48F2O8
and a molecular weight of 850.95 g/mol. Its IUPAC name is [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate.
Molecular Properties
| Compound Name | [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate |
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| PubChem CID | 134359427 |
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| Molecular Formula | C53H48F2O8 |
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| Molecular Weight | 850.95 g/mol |
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| Exact Mass | 850.33 |
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| IUPAC Name | [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate |
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| SMILES | CCCc1ccc(CCC(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(=O)CCc6ccc(CCC)cc6)cc5F)ccc3-4)c(F)c2)cc1 |
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| InChI | InChI=1S/C53H48F2O8/c1-5-7-33-9-13-35(14-10-33)17-27-49(56)60-39-21-25-43(47(54)31-39)51(58)62-37-19-23-41-42-24-20-38(30-46(42)53(3,4)45(41)29-37)63-52(59)44-26-22-40(32-48(44)55)61-50(57)28-18-36-15-11-34(8-6-2)12-16-36/h9-16,19-26,29-32H,5-8,17-18,27-28H2,1-4H3 |
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| InChIKey | BIVRGZNZZYFMCA-UHFFFAOYSA-N |
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| XLogP | 11.69 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 850.95 |
| LogP ≤ 5 | 11.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The IUPAC name of [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate (CID 134359427) is [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate.
What is the SMILES notation for [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The canonical SMILES for [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate is CCCc1ccc(CCC(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(OC(=O)CCc6ccc(CCC)cc6)cc5F)ccc3-4)c(F)c2)cc1.
What is the InChIKey of [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The InChIKey is BIVRGZNZZYFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F2O8/c1-5-7-33-9-13-35(14-10-33)17-27-49(56)60-39-21-25-43(47(54)31-39)51(58)62-37-19-23-41-42-24-20-38(30-46(42)53(3,4)45(41)29-37)63-52(59)44-26-22-40(32-48(44)55)61-50(57)28-18-36-15-11-34(8-6-2)12-16-36/h9-16,19-26,29-32H,5-8,17-18,27-28H2,1-4H3.
What are the key properties of [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate?
[7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate has a molecular weight of 850.95 g/mol, XLogP of 11.69, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[3-(4-propylphenyl)propanoyloxy]benzoate is sourced from PubChem (CID 134359427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).