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

C28H28N2O5 — CID 143783914

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

1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid (PubChem CID 143783914) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid.

Molecular Properties

• Compound Name: 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
• PubChem CID: 143783914
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
• SMILES: CCC(=O)O.COCc1cc(-c2nc(-c3cccc(C(C)=O)c3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C25H22N2O3.C3H6O2/c1-16-7-4-5-10-22(16)23-12-11-20(14-21(23)15-29-3)25-26-24(27-30-25)19-9-6-8-18(13-19)17(2)28;1-2-3(4)5/h4-14H,15H2,1-3H3;2H2,1H3,(H,4,5)
• InChIKey: GZDHDRCLECMWMR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 102.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid?

The IUPAC name of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid (CID 143783914) is 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid.

What is the SMILES notation for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid?

The canonical SMILES for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid is CCC(=O)O.COCc1cc(-c2nc(-c3cccc(C(C)=O)c3)no2)ccc1-c1ccccc1C.

What is the InChIKey of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid?

The InChIKey is GZDHDRCLECMWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3.C3H6O2/c1-16-7-4-5-10-22(16)23-12-11-20(14-21(23)15-29-3)25-26-24(27-30-25)19-9-6-8-18(13-19)17(2)28;1-2-3(4)5/h4-14H,15H2,1-3H3;2H2,1H3,(H,4,5).

What are the key properties of 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid?

1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid has a molecular weight of 472.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid is sourced from PubChem (CID 143783914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).