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

C20H21N3O4 — CID 11494365

IUPAC3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIInChI=1S/C20H21N3O4/c1-3-10-26-15-6-8-17(21-12-15)20-22-19(23-27-20)16-7-4-14(11-13(16)2)5-9-18(24)25/h4,6-8,11-12H,3,5,9-10H2,1-2H3,(H,24,25)
InChIKeyLWHCDAHTDRUEEA-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.91
Rot. Bonds8

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

3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 11494365) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID11494365
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCCCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIInChI=1S/C20H21N3O4/c1-3-10-26-15-6-8-17(21-12-15)20-22-19(23-27-20)16-7-4-14(11-13(16)2)5-9-18(24)25/h4,6-8,11-12H,3,5,9-10H2,1-2H3,(H,24,25)
InChIKeyLWHCDAHTDRUEEA-UHFFFAOYSA-N
XLogP3.91
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 11646599
3-[4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 11501873
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-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
ethyl 3-[3-methyl-4-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 90355971
tert-butyl 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
CID 59377236
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
ethyl 3-[4-[5-(7-cyano-1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
CID 90356200
ethyl 3-[4-[5-(7-cyano-2-methyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
CID 90356058
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 11494365) is 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CCCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1.
What is the InChIKey of 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is LWHCDAHTDRUEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-10-26-15-6-8-17(21-12-15)20-22-19(23-27-20)16-7-4-14(11-13(16)2)5-9-18(24)25/h4,6-8,11-12H,3,5,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[5-(5-propoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11494365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).