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

C28H28N2O4 — CID 58626627

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

3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 58626627) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 58626627
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2ccc(-c3nc(CCOc4ccc(CCC(=O)O)c(C)c4)c(C)o3)cc2)nc1
• InChI: InChI=1S/C28H28N2O4/c1-18-4-12-26(29-17-18)22-5-7-23(8-6-22)28-30-25(20(3)34-28)14-15-33-24-11-9-21(19(2)16-24)10-13-27(31)32/h4-9,11-12,16-17H,10,13-15H2,1-3H3,(H,31,32)
• InChIKey: QSWDLEQATWKBTI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.97
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-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 58626627) is 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1ccc(-c2ccc(-c3nc(CCOc4ccc(CCC(=O)O)c(C)c4)c(C)o3)cc2)nc1.

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

The InChIKey is QSWDLEQATWKBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18-4-12-26(29-17-18)22-5-7-23(8-6-22)28-30-25(20(3)34-28)14-15-33-24-11-9-21(19(2)16-24)10-13-27(31)32/h4-9,11-12,16-17H,10,13-15H2,1-3H3,(H,31,32).

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

3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 5.97, 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-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).