3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

C28H30F3NO6 — CID 23121186

About 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121186) has the molecular formula C28H30F3NO6 and a molecular weight of 533.54 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 23121186
• Molecular Formula: C28H30F3NO6
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CCNCCc1ccc(OCCc2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C26H29NO4.C2HF3O2/c28-26(29)15-18-27-17-14-21-6-10-24(11-7-21)30-19-16-22-8-12-25(13-9-22)31-20-23-4-2-1-3-5-23;3-2(4,5)1(6)7/h1-13,27H,14-20H2,(H,28,29);(H,6,7)
• InChIKey: LOGUMIRVFGNBLO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121186) is 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCCc1ccc(OCCc2ccc(OCc3ccccc3)cc2)cc1.

What is the InChIKey of 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LOGUMIRVFGNBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.C2HF3O2/c28-26(29)15-18-27-17-14-21-6-10-24(11-7-21)30-19-16-22-8-12-25(13-9-22)31-20-23-4-2-1-3-5-23;3-2(4,5)1(6)7/h1-13,27H,14-20H2,(H,28,29);(H,6,7).

What are the key properties of 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?

3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 533.54 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).