5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

C11H10N2O4 — CID 82044133

IUPAC5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1ccc(OCc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C11H10N2O4/c1-7-2-4-8(5-3-7)16-6-9-12-13-10(17-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyYIKFOBWMNNZSJK-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.66
Rot. Bonds4

About 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 82044133) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID82044133
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1ccc(OCc2nnc(C(=O)O)o2)cc1
InChIInChI=1S/C11H10N2O4/c1-7-2-4-8(5-3-7)16-6-9-12-13-10(17-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyYIKFOBWMNNZSJK-UHFFFAOYSA-N
XLogP1.66
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39363718
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39362069
5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39350630
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
4-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzoic acid
CID 60651733
2-methyl-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 111112354
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propan-2-one
CID 115495260
[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 27912068
4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzamide
CID 26051370
3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058944

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 82044133) is 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is Cc1ccc(OCc2nnc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is YIKFOBWMNNZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-2-4-8(5-3-7)16-6-9-12-13-10(17-9)11(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 82044133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).