4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C25H21FN2O5 — CID 25255572

IUPAC4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC
InChIInChI=1S/C25H21FN2O5/c1-3-32-22-7-5-4-6-19(22)18-10-9-16(12-17(18)14-31-2)24-27-23(28-33-24)15-8-11-20(25(29)30)21(26)13-15/h4-13H,3,14H2,1-2H3,(H,29,30)
InChIKeyCPMXHVIYGQBRRT-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.45
Rot. Bonds8

About 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 25255572) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID25255572
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC
InChIInChI=1S/C25H21FN2O5/c1-3-32-22-7-5-4-6-19(22)18-10-9-16(12-17(18)14-31-2)24-27-23(28-33-24)15-8-11-20(25(29)30)21(26)13-15/h4-13H,3,14H2,1-2H3,(H,29,30)
InChIKeyCPMXHVIYGQBRRT-UHFFFAOYSA-N
XLogP5.45
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 25255572) is 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC.
What is the InChIKey of 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is CPMXHVIYGQBRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-3-32-22-7-5-4-6-19(22)18-10-9-16(12-17(18)14-31-2)24-27-23(28-33-24)15-8-11-20(25(29)30)21(26)13-15/h4-13H,3,14H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 448.45 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 25255572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).