2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C29H39F3N2O6 — CID 22234592

About 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234592) has the molecular formula C29H39F3N2O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234592
• Molecular Formula: C29H39F3N2O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.28
• IUPAC Name: 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C29H39F3N2O6/c1-3-5-6-7-8-11-18-34(28(37)33-24-12-9-10-13-25(24)40-29(30,31)32)19-20-39-23-16-14-22(15-17-23)21-26(27(35)36)38-4-2/h9-10,12-17,26H,3-8,11,18-21H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: XQLBMPYAUYGTAP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.89
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 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22234592) is 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1OC(F)(F)F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is XQLBMPYAUYGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O6/c1-3-5-6-7-8-11-18-34(28(37)33-24-12-9-10-13-25(24)40-29(30,31)32)19-20-39-23-16-14-22(15-17-23)21-26(27(35)36)38-4-2/h9-10,12-17,26H,3-8,11,18-21H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 568.63 g/mol, XLogP of 6.89, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).