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

C19H18N2O4 — CID 86803193

IUPAC3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C19H18N2O4/c1-13-2-7-15(8-3-13)19-20-17(25-21-19)12-24-16-9-4-14(5-10-16)6-11-18(22)23/h2-5,7-10H,6,11-12H2,1H3,(H,22,23)
InChIKeyTXJLEBKEZJIHEF-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.64
Rot. Bonds7

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

3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 86803193) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID86803193
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C19H18N2O4/c1-13-2-7-15(8-3-13)19-20-17(25-21-19)12-24-16-9-4-14(5-10-16)6-11-18(22)23/h2-5,7-10H,6,11-12H2,1H3,(H,22,23)
InChIKeyTXJLEBKEZJIHEF-UHFFFAOYSA-N
XLogP3.64
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid (CID 86803193) is 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid is Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1.
What is the InChIKey of 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is TXJLEBKEZJIHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-2-7-15(8-3-13)19-20-17(25-21-19)12-24-16-9-4-14(5-10-16)6-11-18(22)23/h2-5,7-10H,6,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid?
3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 86803193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).