2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid

C23H22F3N3O4 — CID 11626766

About 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid (PubChem CID 11626766) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid
• PubChem CID: 11626766
• Molecular Formula: C23H22F3N3O4
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.16
• IUPAC Name: 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid
• SMILES: CCCc1c(OCCCn2ncc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C23H22F3N3O4/c1-2-4-16-19(8-6-17-21(16)33-28-22(17)23(24,25)26)32-10-3-9-29-18-7-5-14(12-20(30)31)11-15(18)13-27-29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31)
• InChIKey: ZFCIXIWMXLHUDY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.38 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	461.44
LogP ≤ 5	5.24
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-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid?

The IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid (CID 11626766) is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid.

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

The canonical SMILES for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid is CCCc1c(OCCCn2ncc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.

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

The InChIKey is ZFCIXIWMXLHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-2-4-16-19(8-6-17-21(16)33-28-22(17)23(24,25)26)32-10-3-9-29-18-7-5-14(12-20(30)31)11-15(18)13-27-29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31).

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

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid has a molecular weight of 461.44 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indazol-5-yl]acetic acid is sourced from PubChem (CID 11626766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).