ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate

C13H11F3O3 — CID 102449794

IUPACethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyLOKVTNRYBVMDGG-CSKARUKUSA-N
MW272.22 g/mol
LogP2.92
Rot. Bonds4

About ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate

ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate (PubChem CID 102449794) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
PubChem CID102449794
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Nameethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyLOKVTNRYBVMDGG-CSKARUKUSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
(E)-4-diazo-1-phenyl-3-(trifluoromethyl)non-2-ene-1,5-dione
CID 136775487
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
(E)-4,4,4-trifluoro-3-hydrazinyl-1-phenylbut-2-en-1-one
CID 177436392
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate (CID 102449794) is ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate is CCOC(=O)/C(=C\C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate?
The InChIKey is LOKVTNRYBVMDGG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate?
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate has a molecular weight of 272.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate is sourced from PubChem (CID 102449794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).