2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid

C27H24F3NO5S — CID 22339961

IUPAC2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C27H24F3NO5S/c1-17-22(31-24(35-17)23-7-4-14-37-23)12-13-34-20-10-8-18(9-11-20)16-26(2,25(32)33)36-21-6-3-5-19(15-21)27(28,29)30/h3-11,14-15H,12-13,16H2,1-2H3,(H,32,33)
InChIKeyNWVRFDJVUADSMQ-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.82
Rot. Bonds10

About 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid

2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 22339961) has the molecular formula C27H24F3NO5S and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID22339961
Molecular FormulaC27H24F3NO5S
Molecular Weight531.55 g/mol
Exact Mass531.13
IUPAC Name2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C27H24F3NO5S/c1-17-22(31-24(35-17)23-7-4-14-37-23)12-13-34-20-10-8-18(9-11-20)16-26(2,25(32)33)36-21-6-3-5-19(15-21)27(28,29)30/h3-11,14-15H,12-13,16H2,1-2H3,(H,32,33)
InChIKeyNWVRFDJVUADSMQ-UHFFFAOYSA-N
XLogP6.82
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-(4-methylphenoxy)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 22340017
2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10281381
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927
3-[3-methoxy-4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22340075
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 146675094
ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate
CID 20823135
2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
CID 142117120
ethyl 3-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 69354707
2-methyl-3-[4-[2-[5-methyl-2-[4-(1-oxothiophen-2-yl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 69432776
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 11570295
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
CID 22340065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid (CID 22339961) is 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid is Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is NWVRFDJVUADSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5S/c1-17-22(31-24(35-17)23-7-4-14-37-23)12-13-34-20-10-8-18(9-11-20)16-26(2,25(32)33)36-21-6-3-5-19(15-21)27(28,29)30/h3-11,14-15H,12-13,16H2,1-2H3,(H,32,33).
What are the key properties of 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 531.55 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 22339961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).