About [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate
[2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate (PubChem CID 20607885) has the molecular formula C50H48F2O4
and a molecular weight of 750.93 g/mol. Its IUPAC name is [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate.
Molecular Properties
| Compound Name | [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate |
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| PubChem CID | 20607885 |
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| Molecular Formula | C50H48F2O4 |
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| Molecular Weight | 750.93 g/mol |
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| Exact Mass | 750.35 |
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| IUPAC Name | [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate |
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| SMILES | CCCCCc1ccc(-c2ccc(C(=O)OC(c3ccccc3)C(OC(=O)c3ccc(-c4ccc(CCCCC)cc4F)cc3)c3ccccc3)cc2)c(F)c1 |
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| InChI | InChI=1S/C50H48F2O4/c1-3-5-9-15-35-21-31-43(45(51)33-35)37-23-27-41(28-24-37)49(53)55-47(39-17-11-7-12-18-39)48(40-19-13-8-14-20-40)56-50(54)42-29-25-38(26-30-42)44-32-22-36(34-46(44)52)16-10-6-4-2/h7-8,11-14,17-34,47-48H,3-6,9-10,15-16H2,1-2H3 |
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| InChIKey | AZPHNSIBRMAPQM-UHFFFAOYSA-N |
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| XLogP | 13.26 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 750.93 |
| LogP ≤ 5 | 13.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The IUPAC name of [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate (CID 20607885) is [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate.
What is the SMILES notation for [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The canonical SMILES for [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)OC(c3ccccc3)C(OC(=O)c3ccc(-c4ccc(CCCCC)cc4F)cc3)c3ccccc3)cc2)c(F)c1.
What is the InChIKey of [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
The InChIKey is AZPHNSIBRMAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F2O4/c1-3-5-9-15-35-21-31-43(45(51)33-35)37-23-27-41(28-24-37)49(53)55-47(39-17-11-7-12-18-39)48(40-19-13-8-14-20-40)56-50(54)42-29-25-38(26-30-42)44-32-22-36(34-46(44)52)16-10-6-4-2/h7-8,11-14,17-34,47-48H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate?
[2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate has a molecular weight of 750.93 g/mol, XLogP of 13.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluoro-4-pentylphenyl)benzoyl]oxy-1,2-diphenylethyl] 4-(2-fluoro-4-pentylphenyl)benzoate is sourced from PubChem (CID 20607885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).