2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid

C26H26N2O5 — CID 21055016

About 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 21055016) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 21055016
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)cc1)C(=O)O
• InChI: InChI=1S/C26H26N2O5/c1-26(2,24(29)30)33-21-14-12-19(13-15-21)18-28(16-17-31-20-8-4-3-5-9-20)25-27-22-10-6-7-11-23(22)32-25/h3-15H,16-18H2,1-2H3,(H,29,30)
• InChIKey: WBRSVVBTVOUCHG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid (CID 21055016) is 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)cc1)C(=O)O.

What is the InChIKey of 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is WBRSVVBTVOUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,24(29)30)33-21-14-12-19(13-15-21)18-28(16-17-31-20-8-4-3-5-9-20)25-27-22-10-6-7-11-23(22)32-25/h3-15H,16-18H2,1-2H3,(H,29,30).

What are the key properties of 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?

2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 446.50 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 21055016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).