2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid

C24H20FN3O3 — CID 25256647

IUPAC2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(NCC(=O)O)c(F)c3)no2)cc1C
InChIInChI=1S/C24H20FN3O3/c1-14-5-3-4-6-18(14)19-9-7-17(11-15(19)2)24-27-23(28-31-24)16-8-10-21(20(25)12-16)26-13-22(29)30/h3-12,26H,13H2,1-2H3,(H,29,30)
InChIKeyGMIREPASPYENDS-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.32
Rot. Bonds6

About 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid

2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid (PubChem CID 25256647) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid
PubChem CID25256647
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(NCC(=O)O)c(F)c3)no2)cc1C
InChIInChI=1S/C24H20FN3O3/c1-14-5-3-4-6-18(14)19-9-7-17(11-15(19)2)24-27-23(28-31-24)16-8-10-21(20(25)12-16)26-13-22(29)30/h3-12,26H,13H2,1-2H3,(H,29,30)
InChIKeyGMIREPASPYENDS-UHFFFAOYSA-N
XLogP5.32
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid (CID 25256647) is 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(NCC(=O)O)c(F)c3)no2)cc1C.
What is the InChIKey of 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid?
The InChIKey is GMIREPASPYENDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-14-5-3-4-6-18(14)19-9-7-17(11-15(19)2)24-27-23(28-31-24)16-8-10-21(20(25)12-16)26-13-22(29)30/h3-12,26H,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid?
2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]acetic acid is sourced from PubChem (CID 25256647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).