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

C21H23N3O3 — CID 11624780

IUPAC3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIInChI=1S/C21H23N3O3/c1-13(2)10-16-5-8-18(22-12-16)21-23-20(24-27-21)17-7-4-15(11-14(17)3)6-9-19(25)26/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)
InChIKeyDNEWRWUHAVFNJE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.32
Rot. Bonds7

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

3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 11624780) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID11624780
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIInChI=1S/C21H23N3O3/c1-13(2)10-16-5-8-18(22-12-16)21-23-20(24-27-21)17-7-4-15(11-14(17)3)6-9-19(25)26/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)
InChIKeyDNEWRWUHAVFNJE-UHFFFAOYSA-N
XLogP4.32
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 11624780) is 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1.
What is the InChIKey of 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is DNEWRWUHAVFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)10-16-5-8-18(22-12-16)21-23-20(24-27-21)17-7-4-15(11-14(17)3)6-9-19(25)26/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[5-[5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11624780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).