2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid

C26H34F3NO8 — CID 23121316

About 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid

2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid (PubChem CID 23121316) has the molecular formula C26H34F3NO8 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
• PubChem CID: 23121316
• Molecular Formula: C26H34F3NO8
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
• SMILES: COc1cc(CCCOc2ccc(CCCNCCC(=O)O)cc2)cc(OC)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33NO6.C2HF3O2/c1-28-21-16-19(17-22(29-2)24(21)30-3)7-5-15-31-20-10-8-18(9-11-20)6-4-13-25-14-12-23(26)27;3-2(4,5)1(6)7/h8-11,16-17,25H,4-7,12-15H2,1-3H3,(H,26,27);(H,6,7)
• InChIKey: QWVISLFJUIFXHG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?

The IUPAC name of 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid (CID 23121316) is 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?

The canonical SMILES for 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid is COc1cc(CCCOc2ccc(CCCNCCC(=O)O)cc2)cc(OC)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?

The InChIKey is QWVISLFJUIFXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6.C2HF3O2/c1-28-21-16-19(17-22(29-2)24(21)30-3)7-5-15-31-20-10-8-18(9-11-20)6-4-13-25-14-12-23(26)27;3-2(4,5)1(6)7/h8-11,16-17,25H,4-7,12-15H2,1-3H3,(H,26,27);(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?

2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid has a molecular weight of 545.55 g/mol, XLogP of 4.35, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).