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

C12H12N2O4 — CID 61272827

IUPAC2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCOc1cccc(Cc2noc(CC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-3-8(5-9)6-10-13-11(18-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyRGVUWZQHQPOIPU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.30
Rot. Bonds5

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

2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 61272827) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID61272827
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCOc1cccc(Cc2noc(CC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4/c1-17-9-4-2-3-8(5-9)6-10-13-11(18-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyRGVUWZQHQPOIPU-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-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344301
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274026
methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474900
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 61261610
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653786
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 61272827) is 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is COc1cccc(Cc2noc(CC(=O)O)n2)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is RGVUWZQHQPOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-4-2-3-8(5-9)6-10-13-11(18-14-10)7-12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-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-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 61272827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).