3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H37Cl2NO6 — CID 22231221

About 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231221) has the molecular formula C28H37Cl2NO6 and a molecular weight of 554.51 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231221
• Molecular Formula: C28H37Cl2NO6
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.20
• IUPAC Name: 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCC(CCC)CN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H37Cl2NO6/c1-4-7-21(8-5-2)19-31(28(34)37-25-14-11-22(29)18-24(25)30)15-16-36-23-12-9-20(10-13-23)17-26(27(32)33)35-6-3/h9-14,18,21,26H,4-8,15-17,19H2,1-3H3,(H,32,33)
• InChIKey: UROUCJUKIPAHRW-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231221) is 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCC(CCC)CN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccc(Cl)cc1Cl.

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

The InChIKey is UROUCJUKIPAHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2NO6/c1-4-7-21(8-5-2)19-31(28(34)37-25-14-11-22(29)18-24(25)30)15-16-36-23-12-9-20(10-13-23)17-26(27(32)33)35-6-3/h9-14,18,21,26H,4-8,15-17,19H2,1-3H3,(H,32,33).

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

3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 554.51 g/mol, XLogP of 7.12, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).