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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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).