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

C27H26N2O5 — CID 58066313

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

3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid (PubChem CID 58066313) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
• PubChem CID: 58066313
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
• SMILES: COCc1cc(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C27H26N2O5/c1-18-6-3-4-9-23(18)24-11-10-21(15-22(24)17-32-2)27-28-26(29-34-27)20-8-5-7-19(14-20)16-33-13-12-25(30)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,30,31)
• InChIKey: QXPLCFSPVSZSRP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid (CID 58066313) is 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid.

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

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

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

The InChIKey is QXPLCFSPVSZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-6-3-4-9-23(18)24-11-10-21(15-22(24)17-32-2)27-28-26(29-34-27)20-8-5-7-19(14-20)16-33-13-12-25(30)31/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,30,31).

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

3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 58066313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).