2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

C21H14F3NO4S — CID 11327951

IUPAC2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C21H14F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)18-8-15(25-29-18)10-28-16-5-6-17-13(7-20(26)27)11-30-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,26,27)
InChIKeyJBPZDKKCFFLXRS-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.78
Rot. Bonds6

About 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11327951) has the molecular formula C21H14F3NO4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11327951
Molecular FormulaC21H14F3NO4S
Molecular Weight433.41 g/mol
Exact Mass433.06
IUPAC Name2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C21H14F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)18-8-15(25-29-18)10-28-16-5-6-17-13(7-20(26)27)11-30-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,26,27)
InChIKeyJBPZDKKCFFLXRS-UHFFFAOYSA-N
XLogP5.78
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid with MolForge

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Related Compounds

2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11188766
2-(4-Chloro-6-((5-(4-chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504797
2-(4-Methyl-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504815
2-(4-Chloro-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504835
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid
CID 22504843
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)-4-methylbenzo[b]thiophen-3-yl)acetic acid
CID 22504917
(E)-3-(4-((2-(3,5-dimethylisoxazol-4-yl)-6-hydroxybenzo-[b]thiophen-3-yl)oxy)-phenyl)acrylic acid
CID 78321759
(5-(2,4-Difluorophenyl)isoxazol-3-yl)methyl 2-(thiophen-2-yl)acetate
CID 27555356
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 8849121
[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate
CID 16869511
(5-(4-Methoxyphenyl)isoxazol-3-yl)methyl thiophene-2-carboxylate
CID 16870016
(S)-2-ethoxy-3-(4-((3-methyl-5-(4-(3-methylisoxazol-5-yl)phenyl)thiophen-2-yl)methoxy)phenyl)propionic acid
CID 25008973

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11327951) is 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.
What is the InChIKey of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is JBPZDKKCFFLXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4S/c22-21(23,24)14-3-1-12(2-4-14)18-8-15(25-29-18)10-28-16-5-6-17-13(7-20(26)27)11-30-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,26,27).
What are the key properties of 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 433.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11327951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).