3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C16H16N4O4 — CID 155109541

IUPAC3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCC(C)c1nc(-c2cccc(-c3noc(CCC(=O)O)n3)c2)no1
InChIInChI=1S/C16H16N4O4/c1-9(2)16-18-15(20-24-16)11-5-3-4-10(8-11)14-17-12(23-19-14)6-7-13(21)22/h3-5,8-9H,6-7H2,1-2H3,(H,21,22)
InChIKeyVHIUGMZPYBTVCC-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.93
Rot. Bonds6

About 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 155109541) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID155109541
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCC(C)c1nc(-c2cccc(-c3noc(CCC(=O)O)n3)c2)no1
InChIInChI=1S/C16H16N4O4/c1-9(2)16-18-15(20-24-16)11-5-3-4-10(8-11)14-17-12(23-19-14)6-7-13(21)22/h3-5,8-9H,6-7H2,1-2H3,(H,21,22)
InChIKeyVHIUGMZPYBTVCC-UHFFFAOYSA-N
XLogP2.93
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 97057682
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
3-[3-[3-(difluoromethoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343225
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100754453
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
1,1-dimethyl-3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 54347886

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 155109541) is 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is CC(C)c1nc(-c2cccc(-c3noc(CCC(=O)O)n3)c2)no1.
What is the InChIKey of 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is VHIUGMZPYBTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-9(2)16-18-15(20-24-16)11-5-3-4-10(8-11)14-17-12(23-19-14)6-7-13(21)22/h3-5,8-9H,6-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 328.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 155109541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).