ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate

C19H16F4O3S — CID 22261799

IUPACethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyPAUMMFACGZFHAP-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.04
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate (PubChem CID 22261799) has the molecular formula C19H16F4O3S and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
PubChem CID22261799
Molecular FormulaC19H16F4O3S
Molecular Weight400.39 g/mol
Exact Mass400.08
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16H,2,11H2,1H3
InChIKeyPAUMMFACGZFHAP-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate (CID 22261799) is ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(SC(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
The InChIKey is PAUMMFACGZFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O3S/c1-2-26-18(25)16(17(24)13-6-8-14(20)9-7-13)11-12-4-3-5-15(10-12)27-19(21,22)23/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate has a molecular weight of 400.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22261799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).