ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate

C15H13F3O3 — CID 134983298

IUPACethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H13F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyQHPJGXYUSMDQDB-LWGDNYCUSA-N
MW298.26 g/mol
LogP3.32
Rot. Bonds5

About ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate

ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate (PubChem CID 134983298) has the molecular formula C15H13F3O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
PubChem CID134983298
Molecular FormulaC15H13F3O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Nameethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H13F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyQHPJGXYUSMDQDB-LWGDNYCUSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate (CID 134983298) is ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate is CCOC(=O)/C(=C/C=C/c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The InChIKey is QHPJGXYUSMDQDB-LWGDNYCUSA-N. The full InChI is InChI=1S/C15H13F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+.
What are the key properties of ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate has a molecular weight of 298.26 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate is sourced from PubChem (CID 134983298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).