3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H39ClN2O5 — CID 22232104

About 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232104) has the molecular formula C28H39ClN2O5 and a molecular weight of 519.08 g/mol. Its IUPAC name is 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232104
• Molecular Formula: C28H39ClN2O5
• Molecular Weight: 519.08 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H39ClN2O5/c1-3-5-6-7-8-9-18-31(28(34)30-24-14-12-23(29)13-15-24)19-20-36-25-16-10-22(11-17-25)21-26(27(32)33)35-4-2/h10-17,26H,3-9,18-21H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: ITXRZNZBZYJQQI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232104) is 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is ITXRZNZBZYJQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O5/c1-3-5-6-7-8-9-18-31(28(34)30-24-14-12-23(29)13-15-24)19-20-36-25-16-10-22(11-17-25)21-26(27(32)33)35-4-2/h10-17,26H,3-9,18-21H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 519.08 g/mol, XLogP of 6.65, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).