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

C22H15FN2O3 — CID 25255870

IUPAC2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1ccccc1
InChIInChI=1S/C22H15FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21-24-20(25-28-21)15-7-10-18(22(26)27)19(23)12-15/h2-12H,1H3,(H,26,27)
InChIKeyMZHFWYNRUVNSSV-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.22
Rot. Bonds4

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

2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 25255870) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID25255870
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Name2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1ccccc1
InChIInChI=1S/C22H15FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21-24-20(25-28-21)15-7-10-18(22(26)27)19(23)12-15/h2-12H,1H3,(H,26,27)
InChIKeyMZHFWYNRUVNSSV-UHFFFAOYSA-N
XLogP5.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 25255870) is 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1ccccc1.
What is the InChIKey of 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is MZHFWYNRUVNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21-24-20(25-28-21)15-7-10-18(22(26)27)19(23)12-15/h2-12H,1H3,(H,26,27).
What are the key properties of 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 374.37 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 25255870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).