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

C16H12N2O4 — CID 44621438

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCOc1ccc(-c2noc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-13-7-5-10(6-8-13)14-17-15(22-18-14)11-3-2-4-12(9-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyNIYBCXPCFSWUKJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.11
Rot. Bonds4

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

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 44621438) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID44621438
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCOc1ccc(-c2noc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-13-7-5-10(6-8-13)14-17-15(22-18-14)11-3-2-4-12(9-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyNIYBCXPCFSWUKJ-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

N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781
N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 20896103
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 58804845
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3,5-dimethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266946
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119623

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 44621438) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is COc1ccc(-c2noc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is NIYBCXPCFSWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-13-7-5-10(6-8-13)14-17-15(22-18-14)11-3-2-4-12(9-11)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-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 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 44621438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).