5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole

C22H22F3NO2 — CID 515993

IUPAC5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C(F)(F)F)cc3)cc2C)on1
InChIInChI=1S/C22H22F3NO2/c1-14-11-18(17-6-8-19(9-7-17)22(23,24)25)12-15(2)21(14)27-10-4-5-20-13-16(3)26-28-20/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyNYQZJEZTGLYDSP-UHFFFAOYSA-N
MW389.42 g/mol
LogP6.30
Rot. Bonds6

About 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole

5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515993) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515993
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C(F)(F)F)cc3)cc2C)on1
InChIInChI=1S/C22H22F3NO2/c1-14-11-18(17-6-8-19(9-7-17)22(23,24)25)12-15(2)21(14)27-10-4-5-20-13-16(3)26-28-20/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyNYQZJEZTGLYDSP-UHFFFAOYSA-N
XLogP6.30
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.30
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-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole (CID 515993) is 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccc(C(F)(F)F)cc3)cc2C)on1.
What is the InChIKey of 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is NYQZJEZTGLYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-14-11-18(17-6-8-19(9-7-17)22(23,24)25)12-15(2)21(14)27-10-4-5-20-13-16(3)26-28-20/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 389.42 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).