5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole

C29H36FNO2 — CID 90775805

IUPAC5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole
SMILESCCCC(CC)CCCCC1CCc2ccccc2C1Oc1ccc(F)cc1-c1ccno1
InChIInChI=1S/C29H36FNO2/c1-3-9-21(4-2)10-5-6-12-23-15-14-22-11-7-8-13-25(22)29(23)32-27-17-16-24(30)20-26(27)28-18-19-31-33-28/h7-8,11,13,16-21,23,29H,3-6,9-10,12,14-15H2,1-2H3
InChIKeyATIIAPJOPXWCEN-UHFFFAOYSA-N
MW449.61 g/mol
LogP8.55
Rot. Bonds11

About 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole

5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole (PubChem CID 90775805) has the molecular formula C29H36FNO2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole
PubChem CID90775805
Molecular FormulaC29H36FNO2
Molecular Weight449.61 g/mol
Exact Mass449.27
IUPAC Name5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole
SMILESCCCC(CC)CCCCC1CCc2ccccc2C1Oc1ccc(F)cc1-c1ccno1
InChIInChI=1S/C29H36FNO2/c1-3-9-21(4-2)10-5-6-12-23-15-14-22-11-7-8-13-25(22)29(23)32-27-17-16-24(30)20-26(27)28-18-19-31-33-28/h7-8,11,13,16-21,23,29H,3-6,9-10,12,14-15H2,1-2H3
InChIKeyATIIAPJOPXWCEN-UHFFFAOYSA-N
XLogP8.55
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole?
The IUPAC name of 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole (CID 90775805) is 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole.
What is the SMILES notation for 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole?
The canonical SMILES for 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole is CCCC(CC)CCCCC1CCc2ccccc2C1Oc1ccc(F)cc1-c1ccno1.
What is the InChIKey of 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole?
The InChIKey is ATIIAPJOPXWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO2/c1-3-9-21(4-2)10-5-6-12-23-15-14-22-11-7-8-13-25(22)29(23)32-27-17-16-24(30)20-26(27)28-18-19-31-33-28/h7-8,11,13,16-21,23,29H,3-6,9-10,12,14-15H2,1-2H3.
What are the key properties of 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole?
5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole has a molecular weight of 449.61 g/mol, XLogP of 8.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(5-ethyloctyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-fluorophenyl]-1,2-oxazole is sourced from PubChem (CID 90775805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).