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

C21H13ClF3NO4S — CID 22504835

IUPAC2-[4-chloro-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)cc(Cl)c12
InChIInChI=1S/C21H13ClF3NO4S/c22-16-7-15(8-18-20(16)12(10-31-18)5-19(27)28)29-9-14-6-17(30-26-14)11-1-3-13(4-2-11)21(23,24)25/h1-4,6-8,10H,5,9H2,(H,27,28)
InChIKeyNYCOHPNFMJTKMD-UHFFFAOYSA-N
MW467.85 g/mol
LogP6.43
Rot. Bonds6

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

2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 22504835) has the molecular formula C21H13ClF3NO4S and a molecular weight of 467.85 g/mol. Its IUPAC name is 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID22504835
Molecular FormulaC21H13ClF3NO4S
Molecular Weight467.85 g/mol
Exact Mass467.02
IUPAC Name2-[4-chloro-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)cc(Cl)c12
InChIInChI=1S/C21H13ClF3NO4S/c22-16-7-15(8-18-20(16)12(10-31-18)5-19(27)28)29-9-14-6-17(30-26-14)11-1-3-13(4-2-11)21(23,24)25/h1-4,6-8,10H,5,9H2,(H,27,28)
InChIKeyNYCOHPNFMJTKMD-UHFFFAOYSA-N
XLogP6.43
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 22504835) is 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-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)cc(Cl)c12.
What is the InChIKey of 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is NYCOHPNFMJTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO4S/c22-16-7-15(8-18-20(16)12(10-31-18)5-19(27)28)29-9-14-6-17(30-26-14)11-1-3-13(4-2-11)21(23,24)25/h1-4,6-8,10H,5,9H2,(H,27,28).
What are the key properties of 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 467.85 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 22504835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).