ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate

C14H13ClF3NO4 — CID 172946966

IUPACethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(C/C(=N/O)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO4/c1-2-23-13(21)10(12(20)14(16,17)18)7-11(19-22)8-3-5-9(15)6-4-8/h3-6,10,22H,2,7H2,1H3/b19-11-
InChIKeyLMMQPOVFFMDRBA-ODLFYWEKSA-N
MW351.71 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 172946966) has the molecular formula C14H13ClF3NO4 and a molecular weight of 351.71 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID172946966
Molecular FormulaC14H13ClF3NO4
Molecular Weight351.71 g/mol
Exact Mass351.05
IUPAC Nameethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(C/C(=N/O)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO4/c1-2-23-13(21)10(12(20)14(16,17)18)7-11(19-22)8-3-5-9(15)6-4-8/h3-6,10,22H,2,7H2,1H3/b19-11-
InChIKeyLMMQPOVFFMDRBA-ODLFYWEKSA-N
XLogP3.22
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
CID 54256491
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
N-[1-(4-chlorophenyl)propylidene]hydroxylamine
CID 74054167
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
(NE)-N-[2-amino-1-(4-chlorophenyl)ethylidene]hydroxylamine
CID 5358741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate (CID 172946966) is ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(C/C(=N/O)c1ccc(Cl)cc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is LMMQPOVFFMDRBA-ODLFYWEKSA-N. The full InChI is InChI=1S/C14H13ClF3NO4/c1-2-23-13(21)10(12(20)14(16,17)18)7-11(19-22)8-3-5-9(15)6-4-8/h3-6,10,22H,2,7H2,1H3/b19-11-.
What are the key properties of ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 351.71 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 172946966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).