(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate

C22H15F3O4 — CID 4159962

IUPAC(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4/c23-22(24,25)29-18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,20H
InChIKeyFLLGFUNXRXKKSW-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.37
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate

(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate (PubChem CID 4159962) has the molecular formula C22H15F3O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
PubChem CID4159962
Molecular FormulaC22H15F3O4
Molecular Weight400.35 g/mol
Exact Mass400.09
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4/c23-22(24,25)29-18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,20H
InChIKeyFLLGFUNXRXKKSW-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate (CID 4159962) is (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate?
The InChIKey is FLLGFUNXRXKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4/c23-22(24,25)29-18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,20H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate?
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate has a molecular weight of 400.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 4159962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).