[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate

C22H16F3NO4 — CID 2427103

IUPAC[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)16-11-9-15(10-12-16)21(28)29-14-20(27)26-17-5-4-8-19(13-17)30-18-6-2-1-3-7-18/h1-13H,14H2,(H,26,27)
InChIKeyVCBANZNEWRYASW-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.29
Rot. Bonds6

About [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate

[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate (PubChem CID 2427103) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
PubChem CID2427103
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Name[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)16-11-9-15(10-12-16)21(28)29-14-20(27)26-17-5-4-8-19(13-17)30-18-6-2-1-3-7-18/h1-13H,14H2,(H,26,27)
InChIKeyVCBANZNEWRYASW-UHFFFAOYSA-N
XLogP5.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
CID 2388758
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
[2-oxo-2-(3-phenoxyanilino)ethyl] furan-2-carboxylate
CID 2361312
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate (CID 2427103) is [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate is O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is VCBANZNEWRYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4/c23-22(24,25)16-11-9-15(10-12-16)21(28)29-14-20(27)26-17-5-4-8-19(13-17)30-18-6-2-1-3-7-18/h1-13H,14H2,(H,26,27).
What are the key properties of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate?
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 415.37 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2427103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).