2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid

C13H13ClN2O4 — CID 114320296

IUPAC2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCC(C)c1nc(COc2cccc(Cl)c2C(=O)O)no1
InChIInChI=1S/C13H13ClN2O4/c1-7(2)12-15-10(16-20-12)6-19-9-5-3-4-8(14)11(9)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyWDKLSMVWYHQNPD-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid

2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (PubChem CID 114320296) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
PubChem CID114320296
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCC(C)c1nc(COc2cccc(Cl)c2C(=O)O)no1
InChIInChI=1S/C13H13ClN2O4/c1-7(2)12-15-10(16-20-12)6-19-9-5-3-4-8(14)11(9)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyWDKLSMVWYHQNPD-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-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanol
CID 112612706
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
1-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 61497359
5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]pyridine-2-carboxylic acid
CID 79794069
3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 107738711
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalen-2-ol
CID 61497370
5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 61497406
2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]benzoic acid
CID 113276788
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 114320362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (CID 114320296) is 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is CC(C)c1nc(COc2cccc(Cl)c2C(=O)O)no1.
What is the InChIKey of 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The InChIKey is WDKLSMVWYHQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-7(2)12-15-10(16-20-12)6-19-9-5-3-4-8(14)11(9)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-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 2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 114320296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).