[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C20H12ClF3O3S — CID 2412872

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C20H12ClF3O3S/c21-18-10-9-17(28-18)16(25)11-27-19(26)15-4-2-1-3-14(15)12-5-7-13(8-6-12)20(22,23)24/h1-10H,11H2
InChIKeyYYBRJGZFHPMUPH-UHFFFAOYSA-N
MW424.83 g/mol
LogP6.13
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2412872) has the molecular formula C20H12ClF3O3S and a molecular weight of 424.83 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2412872
Molecular FormulaC20H12ClF3O3S
Molecular Weight424.83 g/mol
Exact Mass424.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C20H12ClF3O3S/c21-18-10-9-17(28-18)16(25)11-27-19(26)15-4-2-1-3-14(15)12-5-7-13(8-6-12)20(22,23)24/h1-10H,11H2
InChIKeyYYBRJGZFHPMUPH-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2412872) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is YYBRJGZFHPMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3O3S/c21-18-10-9-17(28-18)16(25)11-27-19(26)15-4-2-1-3-14(15)12-5-7-13(8-6-12)20(22,23)24/h1-10H,11H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 424.83 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2412872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).