2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

C23H19FN2O4S — CID 174628212

IUPAC2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCOCc1cc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cscc1C
InChIInChI=1S/C23H19FN2O4S/c1-13-11-31-12-19(13)17-6-4-15(9-16(17)10-29-2)22-25-21(26-30-22)8-14-3-5-18(23(27)28)20(24)7-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,27,28)
InChIKeyZDJCHIHDCXYAEN-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.35
Rot. Bonds7

About 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (PubChem CID 174628212) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
PubChem CID174628212
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCOCc1cc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cscc1C
InChIInChI=1S/C23H19FN2O4S/c1-13-11-31-12-19(13)17-6-4-15(9-16(17)10-29-2)22-25-21(26-30-22)8-14-3-5-18(23(27)28)20(24)7-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,27,28)
InChIKeyZDJCHIHDCXYAEN-UHFFFAOYSA-N
XLogP5.35
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (CID 174628212) is 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is COCc1cc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cscc1C.
What is the InChIKey of 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The InChIKey is ZDJCHIHDCXYAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-13-11-31-12-19(13)17-6-4-15(9-16(17)10-29-2)22-25-21(26-30-22)8-14-3-5-18(23(27)28)20(24)7-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,27,28).
What are the key properties of 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid has a molecular weight of 438.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 174628212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).