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

C24H23F3N2O3 — CID 89227753

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

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde (PubChem CID 89227753) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde
• PubChem CID: 89227753
• Molecular Formula: C24H23F3N2O3
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.17
• IUPAC Name: 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde
• SMILES: CCCc1c(OCCCn2ccc3c(CC=O)cccc32)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C24H23F3N2O3/c1-2-5-18-21(9-8-19-22(18)32-28-23(19)24(25,26)27)31-15-4-12-29-13-10-17-16(11-14-30)6-3-7-20(17)29/h3,6-10,13-14H,2,4-5,11-12,15H2,1H3
• InChIKey: FRKYFHUBYYKBHF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]indol-4-yl]acetaldehyde?

The IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde (CID 89227753) is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde.

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

The canonical SMILES for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde is CCCc1c(OCCCn2ccc3c(CC=O)cccc32)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]indol-4-yl]acetaldehyde?

The InChIKey is FRKYFHUBYYKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-2-5-18-21(9-8-19-22(18)32-28-23(19)24(25,26)27)31-15-4-12-29-13-10-17-16(11-14-30)6-3-7-20(17)29/h3,6-10,13-14H,2,4-5,11-12,15H2,1H3.

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

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde has a molecular weight of 444.45 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]indol-4-yl]acetaldehyde is sourced from PubChem (CID 89227753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).