[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate

C21H17ClF3NO3 — CID 16525212

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClF3NO3/c1-2-3-5-10-18(27)29-19(14-8-6-4-7-9-14)20(28)26-17-13-15(21(23,24)25)11-12-16(17)22/h2-13,19H,1H3,(H,26,28)/b3-2+,10-5+
InChIKeyMAVXKNJBELMIES-XPQLPGEHSA-N
MW423.82 g/mol
LogP5.71
Rot. Bonds6

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16525212) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16525212
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClF3NO3/c1-2-3-5-10-18(27)29-19(14-8-6-4-7-9-14)20(28)26-17-13-15(21(23,24)25)11-12-16(17)22/h2-13,19H,1H3,(H,26,28)/b3-2+,10-5+
InChIKeyMAVXKNJBELMIES-XPQLPGEHSA-N
XLogP5.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate 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

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2367295
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
CID 4005451
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 3575715
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
4-O-[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2411272
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate (CID 16525212) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is MAVXKNJBELMIES-XPQLPGEHSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-2-3-5-10-18(27)29-19(14-8-6-4-7-9-14)20(28)26-17-13-15(21(23,24)25)11-12-16(17)22/h2-13,19H,1H3,(H,26,28)/b3-2+,10-5+.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 423.82 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16525212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).