2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid

C21H18F3NO5S — CID 10310542

IUPAC2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-16(12)29-10-20(26)27)31-11-15-8-17(30-25-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyWIOTZGHDAYUCBC-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.43
Rot. Bonds8

About 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid

2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10310542) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10310542
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-16(12)29-10-20(26)27)31-11-15-8-17(30-25-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyWIOTZGHDAYUCBC-UHFFFAOYSA-N
XLogP5.43
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid (CID 10310542) is 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1cc(-c2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is WIOTZGHDAYUCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-12-7-19(18(28-2)9-16(12)29-10-20(26)27)31-11-15-8-17(30-25-15)13-3-5-14(6-4-13)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 453.44 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10310542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).