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

C12H12N2O4 — CID 107673641

IUPAC3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1nonc1C
InChIInChI=1S/C12H12N2O4/c1-7-5-9(12(15)16)3-4-11(7)17-6-10-8(2)13-18-14-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyLKEZPAZHLOYZTJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.96
Rot. Bonds4

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

3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid (PubChem CID 107673641) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid
PubChem CID107673641
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1nonc1C
InChIInChI=1S/C12H12N2O4/c1-7-5-9(12(15)16)3-4-11(7)17-6-10-8(2)13-18-14-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyLKEZPAZHLOYZTJ-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

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
[6-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-2-pyridinyl]methanol
CID 79156313
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
4-formyloxy-3-methylbenzoic acid
CID 88552813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid (CID 107673641) is 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid is Cc1cc(C(=O)O)ccc1OCc1nonc1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid?
The InChIKey is LKEZPAZHLOYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-5-9(12(15)16)3-4-11(7)17-6-10-8(2)13-18-14-10/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid?
3-methyl-4-[(4-methyl-1,2,5-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 3-methyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 107673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).