3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole

C18H20FN3O3 — CID 10472731

IUPAC3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOc2c(C)cc(-c3noc(CF)n3)cc2C)on1
InChIInChI=1S/C18H20FN3O3/c1-11-7-14(18-20-16(10-19)25-22-18)8-12(2)17(11)23-6-4-5-15-9-13(3)21-24-15/h7-9H,4-6,10H2,1-3H3
InChIKeyOUXVMIIGJBLSQG-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.13
Rot. Bonds7

About 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole (PubChem CID 10472731) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
PubChem CID10472731
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOc2c(C)cc(-c3noc(CF)n3)cc2C)on1
InChIInChI=1S/C18H20FN3O3/c1-11-7-14(18-20-16(10-19)25-22-18)8-12(2)17(11)23-6-4-5-15-9-13(3)21-24-15/h7-9H,4-6,10H2,1-3H3
InChIKeyOUXVMIIGJBLSQG-UHFFFAOYSA-N
XLogP4.13
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 5273034
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
CID 10406391
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
CID 5273036
5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
CID 155551419
3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
deuterium monohydride;N'-hydroxy-3-(methoxymethyl)-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzenecarboximidamide;methane;3-[3-(methoxymethyl)-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 172944819
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 162669293
5-[5-[2,6-dimethyl-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
CID 15954765
3-[4-[3-[3-[2-[2-[[4-[2-[2-[[5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxymethyl]-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 11170674
3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 19804365
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-ethyl-6-methylphenoxy]pentyl]-3-methyl-1,2-oxazole
CID 5271693

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole (CID 10472731) is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole is Cc1cc(CCCOc2c(C)cc(-c3noc(CF)n3)cc2C)on1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole?
The InChIKey is OUXVMIIGJBLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-7-14(18-20-16(10-19)25-22-18)8-12(2)17(11)23-6-4-5-15-9-13(3)21-24-15/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole has a molecular weight of 345.37 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10472731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).