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

C22H24N2O4 — CID 11646599

IUPAC3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIInChI=1S/C22H24N2O4/c1-13(2)27-19-9-7-17(12-15(19)4)22-23-21(24-28-22)18-8-5-16(11-14(18)3)6-10-20(25)26/h5,7-9,11-13H,6,10H2,1-4H3,(H,25,26)
InChIKeyHTFJTFNEBQAXGE-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.82
Rot. Bonds7

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

3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 11646599) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID11646599
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIInChI=1S/C22H24N2O4/c1-13(2)27-19-9-7-17(12-15(19)4)22-23-21(24-28-22)18-8-5-16(11-14(18)3)6-10-20(25)26/h5,7-9,11-13H,6,10H2,1-4H3,(H,25,26)
InChIKeyHTFJTFNEBQAXGE-UHFFFAOYSA-N
XLogP4.82
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11501873
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 69068230
3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11494365
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-3-methylphenyl]propanoic acid
CID 11632823
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
ethyl 3-[3-methyl-4-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 90355971
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 172853603
4-[5-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzamide
CID 143783911
5-methyl-2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 98019003
ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
CID 67286725

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 11646599) is 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C.
What is the InChIKey of 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is HTFJTFNEBQAXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13(2)27-19-9-7-17(12-15(19)4)22-23-21(24-28-22)18-8-5-16(11-14(18)3)6-10-20(25)26/h5,7-9,11-13H,6,10H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 4.82, 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-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11646599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).