About [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
[2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 68764105) has the molecular formula C35H31ClF3NO5
and a molecular weight of 638.08 g/mol. Its IUPAC name is [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
Molecular Properties
| Compound Name | [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate |
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| PubChem CID | 68764105 |
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| Molecular Formula | C35H31ClF3NO5 |
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| Molecular Weight | 638.08 g/mol |
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| Exact Mass | 637.18 |
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| IUPAC Name | [2-chloro-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)c(Cl)c1)c1ccccc1 |
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| InChI | InChI=1S/C35H31ClF3NO5/c1-3-40(4-2)33(42)29(24-10-6-5-7-11-24)22-44-32(41)21-23-14-19-31(30(36)20-23)45-34(43)28-13-9-8-12-27(28)25-15-17-26(18-16-25)35(37,38)39/h5-20,29H,3-4,21-22H2,1-2H3 |
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| InChIKey | CPNPRXFKMBYSDY-UHFFFAOYSA-N |
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| XLogP | 7.98 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.08 |
| LogP ≤ 5 | 7.98 |
| 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 [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 68764105) is [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-chloro-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)c(Cl)c1)c1ccccc1.
What is the InChIKey of [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CPNPRXFKMBYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3NO5/c1-3-40(4-2)33(42)29(24-10-6-5-7-11-24)22-44-32(41)21-23-14-19-31(30(36)20-23)45-34(43)28-13-9-8-12-27(28)25-15-17-26(18-16-25)35(37,38)39/h5-20,29H,3-4,21-22H2,1-2H3.
What are the key properties of [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 638.08 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-[3-(diethylamino)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 68764105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).