ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate

C16H17ClF3NO4 — CID 91231710

IUPACethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,12H,3,8-9H2,1-2H3/b21-13+
InChIKeyQKKWEJICBPXJNG-FYJGNVAPSA-N
MW379.76 g/mol
LogP3.90
Rot. Bonds7

About ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate

ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate (PubChem CID 91231710) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate
PubChem CID91231710
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Nameethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,12H,3,8-9H2,1-2H3/b21-13+
InChIKeyQKKWEJICBPXJNG-FYJGNVAPSA-N
XLogP3.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 61652497
ethyl (3R)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 61652543
ethyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974735
Ethyl 3-(4-chlorophenyl)-4-fluoro-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 89534810
Ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate
CID 90834894
ethyl 2-(4-chloro-2-fluorophenyl)-4-oxo-3,5-dihydro-2H-pyridine-6-carboxylate
CID 90863797
ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate
CID 91019133
ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate
CID 91530435
Methyl 4-chlorophenyl-2h-azirine-3-carboxylate
CID 11229566
Ethyl 2-(2,6-dichlorophenyl)-2H-azirine-3-carboxylate
CID 12529970
Ethyl 3-(2,4-dichlorobenzylideneamino)-3-phenylpropanoate
CID 129749329
[(1S)-1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]azanium acetate
CID 135053933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate (CID 91231710) is ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\C(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate?
The InChIKey is QKKWEJICBPXJNG-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,12H,3,8-9H2,1-2H3/b21-13+.
What are the key properties of ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate?
ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate has a molecular weight of 379.76 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]imino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 91231710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).