2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C27H31F6NO7 — CID 22232690

About 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232690) has the molecular formula C27H31F6NO7 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232690
• Molecular Formula: C27H31F6NO7
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H31F6NO7/c1-2-39-23(24(35)36)18-19-4-8-21(9-5-19)40-17-14-34(13-16-38-15-3-12-26(28,29)30)25(37)41-22-10-6-20(7-11-22)27(31,32)33/h4-11,23H,2-3,12-18H2,1H3,(H,35,36)
• InChIKey: IWOPAUIQOQZAPV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	5.98
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 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22232690) is 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is IWOPAUIQOQZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO7/c1-2-39-23(24(35)36)18-19-4-8-21(9-5-19)40-17-14-34(13-16-38-15-3-12-26(28,29)30)25(37)41-22-10-6-20(7-11-22)27(31,32)33/h4-11,23H,2-3,12-18H2,1H3,(H,35,36).

What are the key properties of 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 595.53 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).