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

C13H13ClN2O4 — CID 61379423

IUPAC5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
SMILESCC(C)c1noc(COc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C13H13ClN2O4/c1-7(2)12-15-11(20-16-12)6-19-10-4-3-8(14)5-9(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyAXEKCBUMNRSAIM-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.12
Rot. Bonds5

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

5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid (PubChem CID 61379423) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
PubChem CID61379423
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
SMILESCC(C)c1noc(COc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C13H13ClN2O4/c1-7(2)12-15-11(20-16-12)6-19-10-4-3-8(14)5-9(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyAXEKCBUMNRSAIM-UHFFFAOYSA-N
XLogP3.12
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-4-carboxylic acid
CID 81445973
1-[5-fluoro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanone
CID 112724022
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 25480854
(1R)-1-[5-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 78933395
[2-chloro-6-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanol
CID 114320682
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47214141
2-[5-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 63326402
5-[(2-methylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60721266
1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanone
CID 47020468
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid (CID 61379423) is 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid is CC(C)c1noc(COc2ccc(Cl)cc2C(=O)O)n1.
What is the InChIKey of 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The InChIKey is AXEKCBUMNRSAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-7(2)12-15-11(20-16-12)6-19-10-4-3-8(14)5-9(10)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid has a molecular weight of 296.71 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid is sourced from PubChem (CID 61379423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).