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

C12H12N2O4 — CID 61379514

IUPAC4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2noc(C)n2)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-9(12(15)16)10(5-7)17-6-11-13-8(2)18-14-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyPGSMEJXVNLNWAD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.96
Rot. Bonds4

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

4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (PubChem CID 61379514) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
PubChem CID61379514
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2noc(C)n2)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-9(12(15)16)10(5-7)17-6-11-13-8(2)18-14-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyPGSMEJXVNLNWAD-UHFFFAOYSA-N
XLogP1.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-sulfamoylbenzoic acid
CID 82913263
4-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzoic acid
CID 60651733
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320135
4-methyl-2-[(5-methylfuran-2-yl)methoxy]benzoic acid
CID 61379041
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-1-carboxylic acid
CID 43505628
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
1-[3-fluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanone
CID 112689447
N-[1-[4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 63640130
2,2-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3H-1-benzofuran-6-carboxylic acid
CID 67482810
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
N-(4-methoxyphenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 46688985

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (CID 61379514) is 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is Cc1ccc(C(=O)O)c(OCc2noc(C)n2)c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The InChIKey is PGSMEJXVNLNWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-3-4-9(12(15)16)10(5-7)17-6-11-13-8(2)18-14-11/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 61379514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).