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

C16H12N2O4 — CID 24747339

IUPAC4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccccc1-c1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C16H12N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYSEMDVLJVOLYNL-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.11
Rot. Bonds4

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

4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 24747339) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID24747339
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccccc1-c1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C16H12N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYSEMDVLJVOLYNL-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

4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 54391138
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
2-[3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(4-methylphenyl)ethanone
CID 46160785
3-(2-methoxyphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527966
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
2-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23010460
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-sulfonamide
CID 46380535
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 24747339) is 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is COc1ccccc1-c1nc(-c2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is YSEMDVLJVOLYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(2-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-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 24747339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).