3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C21H19Cl2F3N2O3 — CID 90449151

IUPAC3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(Cl)c(OCCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O3/c1-11-7-15(22)18(16(23)8-11)30-6-4-5-29-17-12(2)9-14(10-13(17)3)19-27-20(31-28-19)21(24,25)26/h7-10H,4-6H2,1-3H3
InChIKeyGFXOMKYDLABLKO-UHFFFAOYSA-N
MW475.29 g/mol
LogP6.84
Rot. Bonds7

About 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 90449151) has the molecular formula C21H19Cl2F3N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID90449151
Molecular FormulaC21H19Cl2F3N2O3
Molecular Weight475.29 g/mol
Exact Mass474.07
IUPAC Name3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(Cl)c(OCCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O3/c1-11-7-15(22)18(16(23)8-11)30-6-4-5-29-17-12(2)9-14(10-13(17)3)19-27-20(31-28-19)21(24,25)26/h7-10H,4-6H2,1-3H3
InChIKeyGFXOMKYDLABLKO-UHFFFAOYSA-N
XLogP6.84
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.29
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280
3-[3,5-dimethyl-4-[3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449142
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]pyrazine-2-carbonitrile
CID 90449135
3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582446
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
4-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 169006546
3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082061
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
3-[3,5-dimethyl-4-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71581777
3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449545
3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole
CID 90449161

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 90449151) is 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(Cl)c(OCCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c(Cl)c1.
What is the InChIKey of 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is GFXOMKYDLABLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3/c1-11-7-15(22)18(16(23)8-11)30-6-4-5-29-17-12(2)9-14(10-13(17)3)19-27-20(31-28-19)21(24,25)26/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 475.29 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90449151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).