[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

C21H20F3NO5 — CID 46680941

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(COCC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO5/c1-2-19(27)25-17-9-7-15(8-10-17)18(26)12-30-20(28)16-5-3-14(4-6-16)11-29-13-21(22,23)24/h3-10H,2,11-13H2,1H3,(H,25,27)
InChIKeyLULDQTAQDOBFNG-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.15
Rot. Bonds9

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 46680941) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID46680941
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(COCC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO5/c1-2-19(27)25-17-9-7-15(8-10-17)18(26)12-30-20(28)16-5-3-14(4-6-16)11-29-13-21(22,23)24/h3-10H,2,11-13H2,1H3,(H,25,27)
InChIKeyLULDQTAQDOBFNG-UHFFFAOYSA-N
XLogP4.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-ethoxyacetate
CID 8709346
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
(2-naphthalen-1-yl-2-oxoethyl) 4-(propanoylamino)benzoate
CID 1218309
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-phenylbenzoate
CID 7229145

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 46680941) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(COCC(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is LULDQTAQDOBFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-2-19(27)25-17-9-7-15(8-10-17)18(26)12-30-20(28)16-5-3-14(4-6-16)11-29-13-21(22,23)24/h3-10H,2,11-13H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 423.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 46680941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).