[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate

C21H17ClF3NO6 — CID 126187370

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H17ClF3NO6/c1-12(27)32-15-5-2-13(3-6-15)18(28)11-31-20(30)9-8-19(29)26-17-10-14(21(23,24)25)4-7-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,26,29)
InChIKeyWLWNICVCGCUFSN-UHFFFAOYSA-N
MW471.82 g/mol
LogP4.43
Rot. Bonds8

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 126187370) has the molecular formula C21H17ClF3NO6 and a molecular weight of 471.82 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID126187370
Molecular FormulaC21H17ClF3NO6
Molecular Weight471.82 g/mol
Exact Mass471.07
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H17ClF3NO6/c1-12(27)32-15-5-2-13(3-6-15)18(28)11-31-20(30)9-8-19(29)26-17-10-14(21(23,24)25)4-7-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,26,29)
InChIKeyWLWNICVCGCUFSN-UHFFFAOYSA-N
XLogP4.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate 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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257992
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 2902130
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318947
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
CID 126186676
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 126184937
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
4-(4-chloro-3-methylphenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 19191291
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2-anilino-2-oxoethyl) 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 17258688
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate (CID 126187370) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate is CC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is WLWNICVCGCUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO6/c1-12(27)32-15-5-2-13(3-6-15)18(28)11-31-20(30)9-8-19(29)26-17-10-14(21(23,24)25)4-7-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,26,29).
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 471.82 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 126187370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).