2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid

C23H22F3NO4S — CID 10127760

IUPAC2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Sc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H22F3NO4S/c1-4-18-21(31-22(27-18)15-5-7-16(8-6-15)23(24,25)26)14(3)32-17-9-10-19(13(2)11-17)30-12-20(28)29/h5-11,14H,4,12H2,1-3H3,(H,28,29)
InChIKeyXGYOUMVNQVZLBY-UHFFFAOYSA-N
MW465.49 g/mol
LogP6.55
Rot. Bonds8

About 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10127760) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10127760
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Sc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H22F3NO4S/c1-4-18-21(31-22(27-18)15-5-7-16(8-6-15)23(24,25)26)14(3)32-17-9-10-19(13(2)11-17)30-12-20(28)29/h5-11,14H,4,12H2,1-3H3,(H,28,29)
InChIKeyXGYOUMVNQVZLBY-UHFFFAOYSA-N
XLogP6.55
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 10127760) is 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is CCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Sc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is XGYOUMVNQVZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-4-18-21(31-22(27-18)15-5-7-16(8-6-15)23(24,25)26)14(3)32-17-9-10-19(13(2)11-17)30-12-20(28)29/h5-11,14H,4,12H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 465.49 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10127760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).