3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid

C26H28N4O6 — CID 135203371

IUPAC3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCC(C)(C)c1nc(-c2cccc(C(=O)O)c2)no1.CCCCc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/2C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-5-4-6-9(7-8)11(16)17;1-2-3-7-11-14-12(15-18-11)9-5-4-6-10(8-9)13(16)17/h4-7H,1-3H3,(H,16,17);4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyDWEXQPQFVWQOKV-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.51
Rot. Bonds7

About 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid

3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 135203371) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID135203371
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCC(C)(C)c1nc(-c2cccc(C(=O)O)c2)no1.CCCCc1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/2C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-5-4-6-9(7-8)11(16)17;1-2-3-7-11-14-12(15-18-11)9-5-4-6-10(8-9)13(16)17/h4-7H,1-3H3,(H,16,17);4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyDWEXQPQFVWQOKV-UHFFFAOYSA-N
XLogP5.51
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 135203371) is 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC(C)(C)c1nc(-c2cccc(C(=O)O)c2)no1.CCCCc1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is DWEXQPQFVWQOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-5-4-6-9(7-8)11(16)17;1-2-3-7-11-14-12(15-18-11)9-5-4-6-10(8-9)13(16)17/h4-7H,1-3H3,(H,16,17);4-6,8H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid?
3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 135203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).