2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid

C25H25F3N2O5 — CID 11712873

About 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid

2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid (PubChem CID 11712873) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
• PubChem CID: 11712873
• Molecular Formula: C25H25F3N2O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C25H25F3N2O5/c1-2-5-18-21(9-7-19-23(18)35-29-24(19)25(26,27)28)34-13-4-3-12-33-17-6-8-20-16(14-17)10-11-30(20)15-22(31)32/h6-11,14H,2-5,12-13,15H2,1H3,(H,31,32)
• InChIKey: CTQAHDQWGGICBF-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-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid (CID 11712873) is 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid is CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid?

The InChIKey is CTQAHDQWGGICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-2-5-18-21(9-7-19-23(18)35-29-24(19)25(26,27)28)34-13-4-3-12-33-17-6-8-20-16(14-17)10-11-30(20)15-22(31)32/h6-11,14H,2-5,12-13,15H2,1H3,(H,31,32).

What are the key properties of 2-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid?

2-[5-[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-[5-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11712873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).