3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid

C22H25NO5S — CID 68883339

About 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid

3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid (PubChem CID 68883339) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 68883339
• Molecular Formula: C22H25NO5S
• Molecular Weight: 415.51 g/mol
• Exact Mass: 415.15
• IUPAC Name: 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
• SMILES: CCOC(CC(=O)O)c1ccc(OCCCc2nc(-c3cccs3)oc2C)cc1
• InChI: InChI=1S/C22H25NO5S/c1-3-26-19(14-21(24)25)16-8-10-17(11-9-16)27-12-4-6-18-15(2)28-22(23-18)20-7-5-13-29-20/h5,7-11,13,19H,3-4,6,12,14H2,1-2H3,(H,24,25)
• InChIKey: DSAJPBQMKOPBAN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.51
LogP ≤ 5	5.28
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-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid (CID 68883339) is 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid is CCOC(CC(=O)O)c1ccc(OCCCc2nc(-c3cccs3)oc2C)cc1.

What is the InChIKey of 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

The InChIKey is DSAJPBQMKOPBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-26-19(14-21(24)25)16-8-10-17(11-9-16)27-12-4-6-18-15(2)28-22(23-18)20-7-5-13-29-20/h5,7-11,13,19H,3-4,6,12,14H2,1-2H3,(H,24,25).

What are the key properties of 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid?

3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid has a molecular weight of 415.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 68883339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).