3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36Cl2N2O6 — CID 22232382

About 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232382) has the molecular formula C27H36Cl2N2O6 and a molecular weight of 555.50 g/mol. Its IUPAC name is 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232382
• Molecular Formula: C27H36Cl2N2O6
• Molecular Weight: 555.50 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCNC(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C27H36Cl2N2O6/c1-3-5-11-30-27(34)31(12-6-14-36-24-18-21(28)17-22(29)19-24)13-15-37-23-9-7-20(8-10-23)16-25(26(32)33)35-4-2/h7-10,17-19,25H,3-6,11-16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: XUADFPXQTQPSCX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232382) is 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCNC(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is XUADFPXQTQPSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N2O6/c1-3-5-11-30-27(34)31(12-6-14-36-24-18-21(28)17-22(29)19-24)13-15-37-23-9-7-20(8-10-23)16-25(26(32)33)35-4-2/h7-10,17-19,25H,3-6,11-16H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 555.50 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[butylcarbamoyl-[3-(3,5-dichlorophenoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).