3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid

C25H25F3N2O5 — CID 11540431

About 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid

3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid (PubChem CID 11540431) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
• PubChem CID: 11540431
• Molecular Formula: C25H25F3N2O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
• SMILES: CCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C25H25F3N2O5/c1-2-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-14-3-13-33-17-5-7-20-16(15-17)9-11-30(20)12-10-22(31)32/h5-9,11,15H,2-4,10,12-14H2,1H3,(H,31,32)
• InChIKey: ZGOFUEGMFXFQKE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	6.08
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 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?

The IUPAC name of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid (CID 11540431) is 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?

The canonical SMILES for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid is CCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?

The InChIKey is ZGOFUEGMFXFQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-2-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-14-3-13-33-17-5-7-20-16(15-17)9-11-30(20)12-10-22(31)32/h5-9,11,15H,2-4,10,12-14H2,1H3,(H,31,32).

What are the key properties of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?

3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11540431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).