2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid

C26H26N2O4 — CID 11743418

About 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid

2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid (PubChem CID 11743418) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
• PubChem CID: 11743418
• Molecular Formula: C26H26N2O4
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19
• IUPAC Name: 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
• SMILES: CC(Oc1cccc(CN(CCCc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
• InChI: InChI=1S/C26H26N2O4/c1-19(25(29)30)31-22-13-7-11-21(17-22)18-28(16-8-12-20-9-3-2-4-10-20)26-27-23-14-5-6-15-24(23)32-26/h2-7,9-11,13-15,17,19H,8,12,16,18H2,1H3,(H,29,30)
• InChIKey: GKFQBOWUYVPWCN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid (CID 11743418) is 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CN(CCCc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O.

What is the InChIKey of 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid?

The InChIKey is GKFQBOWUYVPWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-19(25(29)30)31-22-13-7-11-21(17-22)18-28(16-8-12-20-9-3-2-4-10-20)26-27-23-14-5-6-15-24(23)32-26/h2-7,9-11,13-15,17,19H,8,12,16,18H2,1H3,(H,29,30).

What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid?

2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11743418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).