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

C33H28F3NO7S — CID 69432776

IUPAC2-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
SMILESCc1oc(-c2ccc(C3=CC=CS3=O)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C33H28F3NO7S/c1-21-28(37-30(42-21)24-9-7-23(8-10-24)29-4-3-19-45(29)40)17-18-41-25-11-5-22(6-12-25)20-32(2,31(38)39)43-26-13-15-27(16-14-26)44-33(34,35)36/h3-16,19H,17-18,20H2,1-2H3,(H,38,39)
InChIKeyQUMSWVWTOAJKJJ-UHFFFAOYSA-N
MW639.65 g/mol
LogP7.25
Rot. Bonds12

About 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

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 (PubChem CID 69432776) has the molecular formula C33H28F3NO7S and a molecular weight of 639.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID69432776
Molecular FormulaC33H28F3NO7S
Molecular Weight639.65 g/mol
Exact Mass639.15
IUPAC Name2-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
SMILESCc1oc(-c2ccc(C3=CC=CS3=O)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)cc1
InChIInChI=1S/C33H28F3NO7S/c1-21-28(37-30(42-21)24-9-7-23(8-10-24)29-4-3-19-45(29)40)17-18-41-25-11-5-22(6-12-25)20-32(2,31(38)39)43-26-13-15-27(16-14-26)44-33(34,35)36/h3-16,19H,17-18,20H2,1-2H3,(H,38,39)
InChIKeyQUMSWVWTOAJKJJ-UHFFFAOYSA-N
XLogP7.25
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
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-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
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
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-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 22339961
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate
CID 20823135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(-c2ccc(C3=CC=CS3=O)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is QUMSWVWTOAJKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO7S/c1-21-28(37-30(42-21)24-9-7-23(8-10-24)29-4-3-19-45(29)40)17-18-41-25-11-5-22(6-12-25)20-32(2,31(38)39)43-26-13-15-27(16-14-26)44-33(34,35)36/h3-16,19H,17-18,20H2,1-2H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 639.65 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69432776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).