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

C28H28N2O4 — CID 58626648

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

3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 58626648) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
• PubChem CID: 58626648
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCCCc2nc(-c3ccc(-c4ccccn4)cc3)oc2C)ccc1CCC(=O)O
• InChI: InChI=1S/C28H28N2O4/c1-19-18-24(14-12-21(19)13-15-27(31)32)33-17-5-7-25-20(2)34-28(30-25)23-10-8-22(9-11-23)26-6-3-4-16-29-26/h3-4,6,8-12,14,16,18H,5,7,13,15,17H2,1-2H3,(H,31,32)
• InChIKey: BCCDCWXHURPQRI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid (CID 58626648) is 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OCCCc2nc(-c3ccc(-c4ccccn4)cc3)oc2C)ccc1CCC(=O)O.

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

The InChIKey is BCCDCWXHURPQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19-18-24(14-12-21(19)13-15-27(31)32)33-17-5-7-25-20(2)34-28(30-25)23-10-8-22(9-11-23)26-6-3-4-16-29-26/h3-4,6,8-12,14,16,18H,5,7,13,15,17H2,1-2H3,(H,31,32).

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

3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 58626648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).