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

C24H23F3N2O5 — CID 11612623

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

2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11612623) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
• PubChem CID: 11612623
• Molecular Formula: C24H23F3N2O5
• Molecular Weight: 476.45 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-7-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-6-5-15-9-10-29(14-21(30)31)19(15)13-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
• InChIKey: KIWYETLFYLUZPT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	5.69
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-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (CID 11612623) is 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12.

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

The InChIKey is KIWYETLFYLUZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-7-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-6-5-15-9-10-29(14-21(30)31)19(15)13-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31).

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

2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 476.45 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11612623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).