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

C16H12N2O4 — CID 24747270

IUPAC4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)c1
InChIInChI=1S/C16H12N2O4/c1-21-13-4-2-3-12(9-13)15-17-14(18-22-15)10-5-7-11(8-6-10)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyNVLITKKXMUDXPW-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.11
Rot. Bonds4

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

4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 24747270) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID24747270
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)c1
InChIInChI=1S/C16H12N2O4/c1-21-13-4-2-3-12(9-13)15-17-14(18-22-15)10-5-7-11(8-6-10)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyNVLITKKXMUDXPW-UHFFFAOYSA-N
XLogP3.11
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 8034425
5-(3-Methoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 619837
4-[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 155512982
4-{(E)-2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl}-2-methoxyphenyl acetate
CID 135591541
3-(3,4-Dimethoxybenzyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 645424
5-(3,5-Dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 868065
3-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 877438
3-(2-Methoxyphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2234387
5-(2-Methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 152061489
(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 162672809
5-(4-Methoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 583994

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 24747270) is 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is COc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is NVLITKKXMUDXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-13-4-2-3-12(9-13)15-17-14(18-22-15)10-5-7-11(8-6-10)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 24747270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).