2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid

C27H36N2O4 — CID 18766460

About 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid

2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 18766460) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 18766460
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCCCCN(CCCc1cccc(OC(C)(C)C(=O)O)c1)c1nc2ccccc2o1
• InChI: InChI=1S/C27H36N2O4/c1-4-5-6-7-10-18-29(26-28-23-16-8-9-17-24(23)32-26)19-12-14-21-13-11-15-22(20-21)33-27(2,3)25(30)31/h8-9,11,13,15-17,20H,4-7,10,12,14,18-19H2,1-3H3,(H,30,31)
• InChIKey: FDLVDJUXYHDABK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.48
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 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid (CID 18766460) is 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCCc1cccc(OC(C)(C)C(=O)O)c1)c1nc2ccccc2o1.

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

The InChIKey is FDLVDJUXYHDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-5-6-7-10-18-29(26-28-23-16-8-9-17-24(23)32-26)19-12-14-21-13-11-15-22(20-21)33-27(2,3)25(30)31/h8-9,11,13,15-17,20H,4-7,10,12,14,18-19H2,1-3H3,(H,30,31).

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

2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 18766460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).