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

C26H27F3N2O5 — CID 11341085

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

2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid (PubChem CID 11341085) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid
• PubChem CID: 11341085
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C26H27F3N2O5/c1-2-6-19-22(10-8-20-24(19)36-30-25(20)26(27,28)29)35-14-5-3-4-13-34-18-7-9-21-17(15-18)11-12-31(21)16-23(32)33/h7-12,15H,2-6,13-14,16H2,1H3,(H,32,33)
• InChIKey: PRKMZIWSBKQAHS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	6.47
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-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid (CID 11341085) is 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid is CCCc1c(OCCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.

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

The InChIKey is PRKMZIWSBKQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-2-6-19-22(10-8-20-24(19)36-30-25(20)26(27,28)29)35-14-5-3-4-13-34-18-7-9-21-17(15-18)11-12-31(21)16-23(32)33/h7-12,15H,2-6,13-14,16H2,1H3,(H,32,33).

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

2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid has a molecular weight of 504.51 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11341085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).