3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

C24H26FNO5 — CID 126585653

About 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 126585653) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 126585653
• Molecular Formula: C24H26FNO5
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.18
• IUPAC Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2onc(COc3cccc(CCC(=O)O)c3)c2CC(C)C)c1
• InChI: InChI=1S/C24H26FNO5/c1-15(2)11-20-22(14-30-18-6-4-5-16(12-18)7-10-23(27)28)26-31-24(20)19-13-17(29-3)8-9-21(19)25/h4-6,8-9,12-13,15H,7,10-11,14H2,1-3H3,(H,27,28)
• InChIKey: ILWVBYZTDZVVCJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (CID 126585653) is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2onc(COc3cccc(CCC(=O)O)c3)c2CC(C)C)c1.

What is the InChIKey of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The InChIKey is ILWVBYZTDZVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-15(2)11-20-22(14-30-18-6-4-5-16(12-18)7-10-23(27)28)26-31-24(20)19-13-17(29-3)8-9-21(19)25/h4-6,8-9,12-13,15H,7,10-11,14H2,1-3H3,(H,27,28).

What are the key properties of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 427.47 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126585653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).