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

C24H23F3N2O3 — CID 89227753

IUPAC2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde
SMILESCCCc1c(OCCCn2ccc3c(CC=O)cccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=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
InChIKeyFRKYFHUBYYKBHF-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.96
Rot. Bonds9

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 Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde
PubChem CID89227753
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-4-yl]acetaldehyde
SMILESCCCc1c(OCCCn2ccc3c(CC=O)cccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=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
InChIKeyFRKYFHUBYYKBHF-UHFFFAOYSA-N
XLogP5.96
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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).