ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate

C13H11F3O3 — CID 46217691

IUPACethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)11(17)8-5-9-3-6-10(7-4-9)13(14,15)16/h3-8H,2H2,1H3/b8-5+
InChIKeyNLUKHYOFUAPXNC-VMPITWQZSA-N
MW272.22 g/mol
LogP2.85
Rot. Bonds4

About ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate

ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 46217691) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID46217691
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Nameethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)11(17)8-5-9-3-6-10(7-4-9)13(14,15)16/h3-8H,2H2,1H3/b8-5+
InChIKeyNLUKHYOFUAPXNC-VMPITWQZSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
CID 122384911
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
CID 53411531
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102473367
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate (CID 46217691) is ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate is CCOC(=O)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is NLUKHYOFUAPXNC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-2-19-12(18)11(17)8-5-9-3-6-10(7-4-9)13(14,15)16/h3-8H,2H2,1H3/b8-5+.
What are the key properties of ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 272.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 46217691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).