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

C17H14N2O3 — CID 11220119

IUPAC4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
SMILESCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1
InChIInChI=1S/C17H14N2O3/c1-10-3-4-14(16-19-18-11(2)22-16)9-15(10)12-5-7-13(8-6-12)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyVROADSGRHRDRSN-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.72
Rot. Bonds3

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

4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid (PubChem CID 11220119) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
PubChem CID11220119
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
SMILESCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1
InChIInChI=1S/C17H14N2O3/c1-10-3-4-14(16-19-18-11(2)22-16)9-15(10)12-5-7-13(8-6-12)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyVROADSGRHRDRSN-UHFFFAOYSA-N
XLogP3.72
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid (CID 11220119) is 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid is Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1.
What is the InChIKey of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The InChIKey is VROADSGRHRDRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-3-4-14(16-19-18-11(2)22-16)9-15(10)12-5-7-13(8-6-12)17(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 11220119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).