2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid

C12H12N2O4 — CID 115079127

IUPAC2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
SMILESCOc1ccc(Cc2nc(CC(=O)O)no2)cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)6-11-13-10(14-18-11)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeySBJFFWSMAQPUBX-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.30
Rot. Bonds5

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

2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid (PubChem CID 115079127) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
PubChem CID115079127
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
SMILESCOc1ccc(Cc2nc(CC(=O)O)no2)cc1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)6-11-13-10(14-18-11)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeySBJFFWSMAQPUBX-UHFFFAOYSA-N
XLogP1.30
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 55065514
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079073
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 55152146
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63345474
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
2-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079017

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid (CID 115079127) is 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid is COc1ccc(Cc2nc(CC(=O)O)no2)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The InChIKey is SBJFFWSMAQPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)6-11-13-10(14-18-11)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid has a molecular weight of 248.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid is sourced from PubChem (CID 115079127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).