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

C16H11ClN2O3 — CID 126755771

IUPAC4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C16H11ClN2O3/c1-9-2-3-12(8-13(9)17)15-19-18-14(22-15)10-4-6-11(7-5-10)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyDDXWEMOIGKODHA-UHFFFAOYSA-N
MW314.73 g/mol
LogP4.06
Rot. Bonds3

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

4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 126755771) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID126755771
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C16H11ClN2O3/c1-9-2-3-12(8-13(9)17)15-19-18-14(22-15)10-4-6-11(7-5-10)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyDDXWEMOIGKODHA-UHFFFAOYSA-N
XLogP4.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 63382464
1-(3-chloro-4-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46387989
3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126762897
2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
CID 24903647
4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
CID 69320185
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
4-[5-[3-(4-methyl-N-sulfinoanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 67057123
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-(3-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619602
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 126755771) is 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is DDXWEMOIGKODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-9-2-3-12(8-13(9)17)15-19-18-14(22-15)10-4-6-11(7-5-10)16(20)21/h2-8H,1H3,(H,20,21).
What are the key properties of 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 126755771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).