About [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
[4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 68763228) has the molecular formula C35H32F3NO5
and a molecular weight of 603.64 g/mol. Its IUPAC name is [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
Molecular Properties
| Compound Name | [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate |
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| PubChem CID | 68763228 |
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| Molecular Formula | C35H32F3NO5 |
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| Molecular Weight | 603.64 g/mol |
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| Exact Mass | 603.22 |
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| IUPAC Name | [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate |
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| SMILES | CCN(CC)C(=O)C(COC(=O)Cc1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C35H32F3NO5/c1-3-39(4-2)33(41)31(25-10-6-5-7-11-25)23-43-32(40)22-24-14-20-28(21-15-24)44-34(42)30-13-9-8-12-29(30)26-16-18-27(19-17-26)35(36,37)38/h5-21,31H,3-4,22-23H2,1-2H3 |
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| InChIKey | SZERMOMURYMPCH-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 603.64 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 68763228) is [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is CCN(CC)C(=O)C(COC(=O)Cc1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is SZERMOMURYMPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5/c1-3-39(4-2)33(41)31(25-10-6-5-7-11-25)23-43-32(40)22-24-14-20-28(21-15-24)44-34(42)30-13-9-8-12-29(30)26-16-18-27(19-17-26)35(36,37)38/h5-21,31H,3-4,22-23H2,1-2H3.
What are the key properties of [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 603.64 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 68763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).