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

C17H14N2O4 — CID 169094894

IUPAC4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
SMILESCOc1cc(-c2noc(C)n2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-18-16(19-23-10)13-7-8-14(15(9-13)22-2)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyYQOFKTBIEFWKQA-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.42
Rot. Bonds4

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

4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid (PubChem CID 169094894) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
PubChem CID169094894
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
SMILESCOc1cc(-c2noc(C)n2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-18-16(19-23-10)13-7-8-14(15(9-13)22-2)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyYQOFKTBIEFWKQA-UHFFFAOYSA-N
XLogP3.42
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid?
The IUPAC name of 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid (CID 169094894) is 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid is COc1cc(-c2noc(C)n2)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid?
The InChIKey is YQOFKTBIEFWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-18-16(19-23-10)13-7-8-14(15(9-13)22-2)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid?
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 169094894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).