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

C25H25F3N2O5 — CID 11214000

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

2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid (PubChem CID 11214000) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
• PubChem CID: 11214000
• Molecular Formula: C25H25F3N2O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C25H25F3N2O5/c1-2-6-17-21(10-9-18-23(17)35-29-24(18)25(26,27)28)34-14-4-3-13-33-20-8-5-7-19-16(20)11-12-30(19)15-22(31)32/h5,7-12H,2-4,6,13-15H2,1H3,(H,31,32)
• InChIKey: WXKOPFMVUMNDBC-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 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid (CID 11214000) is 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid is CCCc1c(OCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12.

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

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

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

2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic 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 2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11214000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).