2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C28H24F3NO6S — CID 44626799

IUPAC2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F3NO6S/c1-3-35-20-8-4-18(5-9-20)26-27(19-6-10-21(11-7-19)38-28(29,30)31)39-24(32-26)15-36-22-12-13-23(17(2)14-22)37-16-25(33)34/h4-14H,3,15-16H2,1-2H3,(H,33,34)
InChIKeyQRABYFHSKVYFQH-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.13
Rot. Bonds11

About 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44626799) has the molecular formula C28H24F3NO6S and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44626799
Molecular FormulaC28H24F3NO6S
Molecular Weight559.56 g/mol
Exact Mass559.13
IUPAC Name2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F3NO6S/c1-3-35-20-8-4-18(5-9-20)26-27(19-6-10-21(11-7-19)38-28(29,30)31)39-24(32-26)15-36-22-12-13-23(17(2)14-22)37-16-25(33)34/h4-14H,3,15-16H2,1-2H3,(H,33,34)
InChIKeyQRABYFHSKVYFQH-UHFFFAOYSA-N
XLogP7.13
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44626799) is 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is QRABYFHSKVYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO6S/c1-3-35-20-8-4-18(5-9-20)26-27(19-6-10-21(11-7-19)38-28(29,30)31)39-24(32-26)15-36-22-12-13-23(17(2)14-22)37-16-25(33)34/h4-14H,3,15-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 559.56 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).