1-(4-Methylthiophenyl)-3-(3,5-dimethyl-4-hydroxyphenyl)prop-2-en-1-one - CAS 824932-89-0

Catalog:	BB059279
Product Name:	1-(4-Methylthiophenyl)-3-(3,5-dimethyl-4-hydroxyphenyl)prop-2-en-1-one
CAS:	824932-89-0
Synonyms:	3-(4-Hydroxy-3,5-dimethylphenyl)-1-[4-(methylthio)phenyl]-2-propen-1-one

Technical Data

IUPAC Name:	(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
Description:	1-(4-Methylthiophenyl)-3-(3,5-dimethyl-4-hydroxyphenyl)prop-2-en-1-one is an intermediate in synthesizing GFT-505 (G368870), which is a dual PPARα/δ agonist. Studies have shown that GFT-505 improves hepatic and peripheral insulin sensitivity in abdominally obese subjects. It may also be a potential new drug candidate for treating lipid and glucose disorders.
Molecular Weight:	298.4
Molecular Formula:	C18H18O2S
Canonical SMILES:	CC1=CC(=CC(=C1O)C)C=CC(=O)C2=CC=C(C=C2)SC
InChI:	InChI=1S/C18H18O2S/c1-12-10-14(11-13(2)18(12)20)4-9-17(19)15-5-7-16(21-3)8-6-15/h4-11,20H,1-3H3/b9-4+
InChI Key:	PHRSDLZWVTXEOY-RUDMXATFSA-N
Solubility:	DCM, Methanol
Appearance:	Yellow Solid
References:	Carious, B., et al.: Diabetes Care 36, 2923 (2013); Carious, B., et al.: Diabetes Care 34, 2008 (2011).

Complexity:	359
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	298.10275099
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	298.10275099
Rotatable Bond Count:	4
Topological Polar Surface Area:	62.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6