ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

C19H16ClF3O3 — CID 22261646

IUPACethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3O3/c1-2-26-18(25)16(17(24)13-5-9-15(20)10-6-13)11-12-3-7-14(8-4-12)19(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyQVUIQRWRZGQVKK-UHFFFAOYSA-N
MW384.78 g/mol
LogP4.96
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 22261646) has the molecular formula C19H16ClF3O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID22261646
Molecular FormulaC19H16ClF3O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Nameethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3O3/c1-2-26-18(25)16(17(24)13-5-9-15(20)10-6-13)11-12-3-7-14(8-4-12)19(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyQVUIQRWRZGQVKK-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (CID 22261646) is ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is QVUIQRWRZGQVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O3/c1-2-26-18(25)16(17(24)13-5-9-15(20)10-6-13)11-12-3-7-14(8-4-12)19(21,22)23/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 384.78 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22261646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).