2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C26H23FN2O4 — CID 25256650

IUPAC2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC(C)C
InChIInChI=1S/C26H23FN2O4/c1-15(2)32-14-19-12-18(9-10-21(19)20-7-5-4-6-16(20)3)25-28-24(29-33-25)17-8-11-22(26(30)31)23(27)13-17/h4-13,15H,14H2,1-3H3,(H,30,31)
InChIKeyGWSFSFCTZQIIRG-UHFFFAOYSA-N
MW446.48 g/mol
LogP6.14
Rot. Bonds7

About 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 25256650) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID25256650
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC(C)C
InChIInChI=1S/C26H23FN2O4/c1-15(2)32-14-19-12-18(9-10-21(19)20-7-5-4-6-16(20)3)25-28-24(29-33-25)17-8-11-22(26(30)31)23(27)13-17/h4-13,15H,14H2,1-3H3,(H,30,31)
InChIKeyGWSFSFCTZQIIRG-UHFFFAOYSA-N
XLogP6.14
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 25256650) is 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1COC(C)C.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is GWSFSFCTZQIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-15(2)32-14-19-12-18(9-10-21(19)20-7-5-4-6-16(20)3)25-28-24(29-33-25)17-8-11-22(26(30)31)23(27)13-17/h4-13,15H,14H2,1-3H3,(H,30,31).
What are the key properties of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 446.48 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(propan-2-yloxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 25256650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).