About 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate
2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate (PubChem CID 58307821) has the molecular formula C36H29F3O9
and a molecular weight of 662.61 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate.
Molecular Properties
| Compound Name | 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate |
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| PubChem CID | 58307821 |
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| Molecular Formula | C36H29F3O9 |
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| Molecular Weight | 662.61 g/mol |
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| Exact Mass | 662.18 |
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| IUPAC Name | 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate |
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| SMILES | C=C(C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)ccc1OCC)C(F)(F)F |
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| InChI | InChI=1S/C36H29F3O9/c1-4-44-31-18-17-29(21-30(31)35(43)46-20-19-45-32(40)23(3)36(37,38)39)48-34(42)27-13-15-28(16-14-27)47-33(41)26-11-9-25(10-12-26)24-7-5-22(2)6-8-24/h5-18,21H,3-4,19-20H2,1-2H3 |
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| InChIKey | ZBQMDKZNTJUUQA-UHFFFAOYSA-N |
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| XLogP | 7.32 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.61 |
| LogP ≤ 5 | 7.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate?
The IUPAC name of 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate (CID 58307821) is 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate.
What is the SMILES notation for 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate?
The canonical SMILES for 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate is C=C(C(=O)OCCOC(=O)c1cc(OC(=O)c2ccc(OC(=O)c3ccc(-c4ccc(C)cc4)cc3)cc2)ccc1OCC)C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate?
The InChIKey is ZBQMDKZNTJUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3O9/c1-4-44-31-18-17-29(21-30(31)35(43)46-20-19-45-32(40)23(3)36(37,38)39)48-34(42)27-13-15-28(16-14-27)47-33(41)26-11-9-25(10-12-26)24-7-5-22(2)6-8-24/h5-18,21H,3-4,19-20H2,1-2H3.
What are the key properties of 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate?
2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate has a molecular weight of 662.61 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl 2-ethoxy-5-[4-[4-(4-methylphenyl)benzoyl]oxybenzoyl]oxybenzoate is sourced from PubChem (CID 58307821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).