2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C30H32F3NO8 — CID 22231575

About 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231575) has the molecular formula C30H32F3NO8 and a molecular weight of 591.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231575
• Molecular Formula: C30H32F3NO8
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.21
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H32F3NO8/c1-2-38-27(28(35)36)21-22-9-11-24(12-10-22)40-20-18-34(17-6-19-39-23-7-4-3-5-8-23)29(37)41-25-13-15-26(16-14-25)42-30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,35,36)
• InChIKey: ZEYKUNSBXJACER-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231575) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is ZEYKUNSBXJACER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO8/c1-2-38-27(28(35)36)21-22-9-11-24(12-10-22)40-20-18-34(17-6-19-39-23-7-4-3-5-8-23)29(37)41-25-13-15-26(16-14-25)42-30(31,32)33/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,35,36).

What are the key properties of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 591.58 g/mol, XLogP of 5.97, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).