2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid

C15H18N2O4 — CID 116743995

IUPAC2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCOC(C)(CC)c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N2O4/c1-4-15(3,20-5-2)14-16-12(21-17-14)10-8-6-7-9-11(10)13(18)19/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyOOHZASRWVVURQD-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.10
Rot. Bonds6

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

2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 116743995) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID116743995
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCOC(C)(CC)c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N2O4/c1-4-15(3,20-5-2)14-16-12(21-17-14)10-8-6-7-9-11(10)13(18)19/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyOOHZASRWVVURQD-UHFFFAOYSA-N
XLogP3.10
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904536
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116743989
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 116775070
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704768
N-(3-aminobutyl)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzamide
CID 119499680

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 116743995) is 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is CCOC(C)(CC)c1noc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is OOHZASRWVVURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-15(3,20-5-2)14-16-12(21-17-14)10-8-6-7-9-11(10)13(18)19/h6-9H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 116743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).