5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one

C15H11F3O3 — CID 139217028

IUPAC5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
SMILESCOc1coc(/C=C/c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C15H11F3O3/c1-20-14-9-21-12(8-13(14)19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-9H,1H3/b7-4+
InChIKeyPCXCYNBTTCLGII-QPJJXVBHSA-N
MW296.24 g/mol
LogP3.84
Rot. Bonds3

About 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one

5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one (PubChem CID 139217028) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
PubChem CID139217028
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
SMILESCOc1coc(/C=C/c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C15H11F3O3/c1-20-14-9-21-12(8-13(14)19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-9H,1H3/b7-4+
InChIKeyPCXCYNBTTCLGII-QPJJXVBHSA-N
XLogP3.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Obtusaquinone
CID 5967872
Methyl (E)-3-(4-(trifluoromethyl)phenyl)acrylate
CID 11736355
5-hydroxy-2-[(E)-2-phenylethenyl]pyran-4-one
CID 11138453
4-methoxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-2-one
CID 137641471
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, ethyl ester
CID 11507015
2,5-Cyclohexadien-1-one, 2-hydroxy-5-methoxy-4-(3-phenyl-2-propenylidene)-
CID 6377243
3-[(4-fluorobenzyl)oxy]-2-methyl-4H-pyran-4-one
CID 1479277
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-hydroxypyran-4-one
CID 145980202
5-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086678
5-[(E)-2-(2,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086679
5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086680
2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one
CID 15086687

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one (CID 139217028) is 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one is COc1coc(/C=C/c2ccc(C(F)(F)F)cc2)cc1=O.
What is the InChIKey of 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The InChIKey is PCXCYNBTTCLGII-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-20-14-9-21-12(8-13(14)19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-9H,1H3/b7-4+.
What are the key properties of 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one has a molecular weight of 296.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one is sourced from PubChem (CID 139217028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).