3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H32ClNO6 — CID 22230761

About 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230761) has the molecular formula C25H32ClNO6 and a molecular weight of 477.99 g/mol. Its IUPAC name is 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230761
• Molecular Formula: C25H32ClNO6
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.19
• IUPAC Name: 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1Cl
• InChI: InChI=1S/C25H32ClNO6/c1-3-5-8-15-27(25(30)33-22-10-7-6-9-21(22)26)16-17-32-20-13-11-19(12-14-20)18-23(24(28)29)31-4-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3,(H,28,29)
• InChIKey: LVTZTONFBOEACU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 85.30 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	477.99
LogP ≤ 5	5.44
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-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230761) is 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1Cl.

What is the InChIKey of 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LVTZTONFBOEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO6/c1-3-5-8-15-27(25(30)33-22-10-7-6-9-21(22)26)16-17-32-20-13-11-19(12-14-20)18-23(24(28)29)31-4-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3,(H,28,29).

What are the key properties of 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 477.99 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).