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

C13H11F3O3 — CID 169091906

IUPACethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)8-7-11(17)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyYWXMUQYTOLZOKZ-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.01
Rot. Bonds4

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

ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 169091906) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID169091906
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Nameethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O3/c1-2-19-12(18)8-7-11(17)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyYWXMUQYTOLZOKZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 91481403
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate (CID 169091906) is ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate is CCOC(=O)C=CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is YWXMUQYTOLZOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-2-19-12(18)8-7-11(17)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 272.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 169091906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).