5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

C21H22FNO2 — CID 515996

IUPAC5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccccc3F)cc2C)on1
InChIInChI=1S/C21H22FNO2/c1-14-11-17(19-8-4-5-9-20(19)22)12-15(2)21(14)24-10-6-7-18-13-16(3)23-25-18/h4-5,8-9,11-13H,6-7,10H2,1-3H3
InChIKeyGQBIOJNGPSZGFC-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.42
Rot. Bonds6

About 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515996) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515996
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccccc3F)cc2C)on1
InChIInChI=1S/C21H22FNO2/c1-14-11-17(19-8-4-5-9-20(19)22)12-15(2)21(14)24-10-6-7-18-13-16(3)23-25-18/h4-5,8-9,11-13H,6-7,10H2,1-3H3
InChIKeyGQBIOJNGPSZGFC-UHFFFAOYSA-N
XLogP5.42
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.42
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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Related Compounds

5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(trifluoromethyl)-1,2-oxazole
CID 6111476
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methylphenoxy)pentyl)-3-methyl-
CID 5271219
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-fluorophenoxy)pentyl)-3-methyl-
CID 5271222
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(trifluoromethyl)phenoxy)pentyl)-3-methyl-
CID 5271225
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethylphenoxy)pentyl)-3-methyl-
CID 5271226
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(1-methylethyl)phenoxy)pentyl)-3-methyl-
CID 5271227
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(2-propenyl)phenoxy)pentyl)-3-methyl-
CID 5271231
Isoxazole, 5-(5-(2-(difluoromethyl)-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-
CID 5271235
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-ethenylphenoxy)pentyl)-3-methyl-
CID 5271239
5-[5-[4-(4,5-Dihydrooxazol-2-yl)-2,6-dimethyl-phenoxy]pentyl]-3-methyl-isoxazole
CID 5271684

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (CID 515996) is 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccccc3F)cc2C)on1.
What is the InChIKey of 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is GQBIOJNGPSZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-14-11-17(19-8-4-5-9-20(19)22)12-15(2)21(14)24-10-6-7-18-13-16(3)23-25-18/h4-5,8-9,11-13H,6-7,10H2,1-3H3.
What are the key properties of 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 339.41 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).