3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H31Cl2NO7 — CID 22232922

About 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232922) has the molecular formula C25H31Cl2NO7 and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232922
• Molecular Formula: C25H31Cl2NO7
• Molecular Weight: 528.43 g/mol
• Exact Mass: 527.15
• IUPAC Name: 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)OC)cc1)C(=O)O
• InChI: InChI=1S/C25H31Cl2NO7/c1-3-33-23(24(29)30)14-18-6-8-21(9-7-18)35-13-11-28(25(31)32-2)10-4-5-12-34-22-16-19(26)15-20(27)17-22/h6-9,15-17,23H,3-5,10-14H2,1-2H3,(H,29,30)
• InChIKey: NNSJSEMLBDRIOJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232922) is 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2cc(Cl)cc(Cl)c2)C(=O)OC)cc1)C(=O)O.

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

The InChIKey is NNSJSEMLBDRIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO7/c1-3-33-23(24(29)30)14-18-6-8-21(9-7-18)35-13-11-28(25(31)32-2)10-4-5-12-34-22-16-19(26)15-20(27)17-22/h6-9,15-17,23H,3-5,10-14H2,1-2H3,(H,29,30).

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

3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 528.43 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).