3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

C27H27F4NO4 — CID 123951870

About 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 123951870) has the molecular formula C27H27F4NO4 and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 123951870
• Molecular Formula: C27H27F4NO4
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
• SMILES: COc1cccc(C(C)NCCOc2cc(-c3ccc(F)c(CCC(=O)O)c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H27F4NO4/c1-17(18-4-3-5-23(14-18)35-2)32-10-11-36-24-15-21(13-22(16-24)27(29,30)31)19-6-8-25(28)20(12-19)7-9-26(33)34/h3-6,8,12-17,32H,7,9-11H2,1-2H3,(H,33,34)
• InChIKey: AXFLAYIDNLCDLW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 123951870) is 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is COc1cccc(C(C)NCCOc2cc(-c3ccc(F)c(CCC(=O)O)c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The InChIKey is AXFLAYIDNLCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO4/c1-17(18-4-3-5-23(14-18)35-2)32-10-11-36-24-15-21(13-22(16-24)27(29,30)31)19-6-8-25(28)20(12-19)7-9-26(33)34/h3-6,8,12-17,32H,7,9-11H2,1-2H3,(H,33,34).

What are the key properties of 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?

3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 505.51 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 123951870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).