4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one

C14H13F3O3 — CID 70432531

IUPAC4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
SMILESO=C1CC(O)CC(C=Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)10-3-1-2-9(6-10)4-5-12-7-11(18)8-13(19)20-12/h1-6,11-12,18H,7-8H2
InChIKeyLMCBNVICFUQYMN-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.79
Rot. Bonds2

About 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one

4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one (PubChem CID 70432531) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
PubChem CID70432531
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
SMILESO=C1CC(O)CC(C=Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H13F3O3/c15-14(16,17)10-3-1-2-9(6-10)4-5-12-7-11(18)8-13(19)20-12/h1-6,11-12,18H,7-8H2
InChIKeyLMCBNVICFUQYMN-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(4S,6R)-4-hydroxy-6-[2-[4,4,6,6-tetramethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]ethenyl]oxan-2-one
CID 67923652
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
6-[2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 54003875
4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one
CID 71123144
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
CID 57161670
1-(3-chloroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 53441843
5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78841437
3-fluoro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476262
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one?
The IUPAC name of 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one (CID 70432531) is 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one is O=C1CC(O)CC(C=Cc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one?
The InChIKey is LMCBNVICFUQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)10-3-1-2-9(6-10)4-5-12-7-11(18)8-13(19)20-12/h1-6,11-12,18H,7-8H2.
What are the key properties of 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one?
4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one has a molecular weight of 286.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one is sourced from PubChem (CID 70432531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).