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

C27H26N2O4 — CID 58626647

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

3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 58626647) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 58626647
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCCc2nc(-c3cccc(-c4ccccn4)c3)oc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C27H26N2O4/c1-18-16-23(11-9-20(18)10-12-26(30)31)32-15-13-24-19(2)33-27(29-24)22-7-5-6-21(17-22)25-8-3-4-14-28-25/h3-9,11,14,16-17H,10,12-13,15H2,1-2H3,(H,30,31)
• InChIKey: UFUDYKJVLBMTIV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 58626647) is 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1cc(OCCc2nc(-c3cccc(-c4ccccn4)c3)oc2C)ccc1CCC(=O)O.

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

The InChIKey is UFUDYKJVLBMTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-16-23(11-9-20(18)10-12-26(30)31)32-15-13-24-19(2)33-27(29-24)22-7-5-6-21(17-22)25-8-3-4-14-28-25/h3-9,11,14,16-17H,10,12-13,15H2,1-2H3,(H,30,31).

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

3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58626647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).