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

C16H12N2O3 — CID 62925494

IUPAC4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1ccccc1-c1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H12N2O3/c1-10-4-2-3-5-13(10)14-17-15(21-18-14)11-6-8-12(9-7-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyJDKGUKAFQXKROH-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.41
Rot. Bonds3

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

4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 62925494) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID62925494
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCc1ccccc1-c1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H12N2O3/c1-10-4-2-3-5-13(10)14-17-15(21-18-14)11-6-8-12(9-7-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyJDKGUKAFQXKROH-UHFFFAOYSA-N
XLogP3.41
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ataluren
CID 11219835
1-({4-[5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 9979368
1-({4-[5-(4-Butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10045980
1-({4-[5-(4-Cyclopentylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10408874
Merck SIP Agonist
CID 10430549
1-[(4-{5-[4-(3,3,3-Trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 11743459
3,5-Diphenyl-1,2,4-oxadiazole
CID 136695
3-Methyl-5-phenyl-1,2,4-oxadiazole
CID 136937
4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747214
cis-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
1-{[4-(5-{4-[(1R)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11575787
1-{[4-(5-{4-[(1S)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11604577

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 62925494) is 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is Cc1ccccc1-c1noc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is JDKGUKAFQXKROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-4-2-3-5-13(10)14-17-15(21-18-14)11-6-8-12(9-7-11)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 62925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).