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

C25H32Cl2N2O6 — CID 22234582

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234582) has the molecular formula C25H32Cl2N2O6 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234582
• Molecular Formula: C25H32Cl2N2O6
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCNC(=O)N(CCCOc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C25H32Cl2N2O6/c1-3-28-25(32)29(10-5-12-34-22-16-19(26)15-20(27)17-22)11-13-35-21-8-6-18(7-9-21)14-23(24(30)31)33-4-2/h6-9,15-17,23H,3-5,10-14H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: YJHJSIDLIGQUMT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.91
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-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234582) is 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

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

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

The InChIKey is YJHJSIDLIGQUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O6/c1-3-28-25(32)29(10-5-12-34-22-16-19(26)15-20(27)17-22)11-13-35-21-8-6-18(7-9-21)14-23(24(30)31)33-4-2/h6-9,15-17,23H,3-5,10-14H2,1-2H3,(H,28,32)(H,30,31).

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

3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 527.45 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).