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

C24H18F2N2O5 — CID 25255571

IUPAC2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cc(F)ccc1OC
InChIInChI=1S/C24H18F2N2O5/c1-31-12-15-9-14(4-6-17(15)19-11-16(25)5-8-21(19)32-2)23-27-22(28-33-23)13-3-7-18(24(29)30)20(26)10-13/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyGDGAHELRICZBDH-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.20
Rot. Bonds7

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

2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 25255571) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID25255571
Molecular FormulaC24H18F2N2O5
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cc(F)ccc1OC
InChIInChI=1S/C24H18F2N2O5/c1-31-12-15-9-14(4-6-17(15)19-11-16(25)5-8-21(19)32-2)23-27-22(28-33-23)13-3-7-18(24(29)30)20(26)10-13/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyGDGAHELRICZBDH-UHFFFAOYSA-N
XLogP5.20
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.20
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-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 25255571) is 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is COCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1cc(F)ccc1OC.
What is the InChIKey of 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is GDGAHELRICZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-31-12-15-9-14(4-6-17(15)19-11-16(25)5-8-21(19)32-2)23-27-22(28-33-23)13-3-7-18(24(29)30)20(26)10-13/h3-11H,12H2,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 452.41 g/mol, XLogP of 5.20, 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-[4-(5-fluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 25255571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).