2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid

C23H21F3N2O5 — CID 11431152

About 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid

2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid (PubChem CID 11431152) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid
• PubChem CID: 11431152
• Molecular Formula: C23H21F3N2O5
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C23H21F3N2O5/c1-2-4-15-19(8-7-16-21(15)33-27-22(16)23(24,25)26)32-12-11-31-18-6-3-5-17-14(18)9-10-28(17)13-20(29)30/h3,5-10H,2,4,11-13H2,1H3,(H,29,30)
• InChIKey: FVIOTIMMQMLVMV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	5.30
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 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid (CID 11431152) is 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid is CCCc1c(OCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?

The InChIKey is FVIOTIMMQMLVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-2-4-15-19(8-7-16-21(15)33-27-22(16)23(24,25)26)32-12-11-31-18-6-3-5-17-14(18)9-10-28(17)13-20(29)30/h3,5-10H,2,4,11-13H2,1H3,(H,29,30).

What are the key properties of 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?

2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11431152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).