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

C12H12N2O5 — CID 39363718

IUPAC5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCOc1cc(C)ccc1OCc1nnc(C(=O)O)o1
InChIInChI=1S/C12H12N2O5/c1-7-3-4-8(9(5-7)17-2)18-6-10-13-14-11(19-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNMLOGZIGBCXLSF-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.66
Rot. Bonds5

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

5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 39363718) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID39363718
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCOc1cc(C)ccc1OCc1nnc(C(=O)O)o1
InChIInChI=1S/C12H12N2O5/c1-7-3-4-8(9(5-7)17-2)18-6-10-13-14-11(19-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNMLOGZIGBCXLSF-UHFFFAOYSA-N
XLogP1.66
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133
2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39416021
4-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzoic acid
CID 60651733
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39362069
3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde
CID 38833285
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
methyl 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 51141909
[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-methoxyphenyl]methanol
CID 28782963
(E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one
CID 50905807

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 39363718) is 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is COc1cc(C)ccc1OCc1nnc(C(=O)O)o1.
What is the InChIKey of 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is NMLOGZIGBCXLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7-3-4-8(9(5-7)17-2)18-6-10-13-14-11(19-10)12(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 39363718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).