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

C15H18N2O4 — CID 82809009

IUPAC2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid
SMILESCc1c(OCc2noc(CC(C)C)n2)cccc1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(2)7-14-16-13(17-21-14)8-20-12-6-4-5-11(10(12)3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyOGSQEUXMZAXGME-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.85
Rot. Bonds6

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

2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid (PubChem CID 82809009) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid
PubChem CID82809009
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid
SMILESCc1c(OCc2noc(CC(C)C)n2)cccc1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-9(2)7-14-16-13(17-21-14)8-20-12-6-4-5-11(10(12)3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyOGSQEUXMZAXGME-UHFFFAOYSA-N
XLogP2.85
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]pyridine-3-carboxylic acid
CID 63850508
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
3-ethoxy-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43366553
2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
CID 82826727
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 61379514
3-(furan-3-ylmethoxy)-2-methylbenzoic acid
CID 83171984
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 114320296
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid (CID 82809009) is 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid is Cc1c(OCc2noc(CC(C)C)n2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid?
The InChIKey is OGSQEUXMZAXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(2)7-14-16-13(17-21-14)8-20-12-6-4-5-11(10(12)3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid?
2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 82809009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).