2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C31H34F4N2O6 — CID 22233246

About 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233246) has the molecular formula C31H34F4N2O6 and a molecular weight of 606.61 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233246
• Molecular Formula: C31H34F4N2O6
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C31H34F4N2O6/c1-2-42-28(29(38)39)19-22-9-13-27(14-10-22)43-18-16-37(15-4-17-41-21-23-7-11-25(32)12-8-23)30(40)36-26-6-3-5-24(20-26)31(33,34)35/h3,5-14,20,28H,2,4,15-19,21H2,1H3,(H,36,40)(H,38,39)
• InChIKey: JMZZVRXOKBQIFW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.40
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-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22233246) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is JMZZVRXOKBQIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N2O6/c1-2-42-28(29(38)39)19-22-9-13-27(14-10-22)43-18-16-37(15-4-17-41-21-23-7-11-25(32)12-8-23)30(40)36-26-6-3-5-24(20-26)31(33,34)35/h3,5-14,20,28H,2,4,15-19,21H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 606.61 g/mol, XLogP of 6.40, 16 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-[3-[(4-fluorophenyl)methoxy]propyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).