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

C23H21F6NO2 — CID 155551419

IUPAC5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)on1
InChIInChI=1S/C23H21F6NO2/c1-13-7-16(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)8-14(2)21(13)31-6-4-5-20-9-15(3)30-32-20/h7-12H,4-6H2,1-3H3
InChIKeyNFXIPCFDOOGZEA-UHFFFAOYSA-N
MW457.41 g/mol
LogP7.32
Rot. Bonds6

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

5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 155551419) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID155551419
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)on1
InChIInChI=1S/C23H21F6NO2/c1-13-7-16(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)8-14(2)21(13)31-6-4-5-20-9-15(3)30-32-20/h7-12H,4-6H2,1-3H3
InChIKeyNFXIPCFDOOGZEA-UHFFFAOYSA-N
XLogP7.32
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 57.32
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-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (CID 155551419) is 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)on1.
What is the InChIKey of 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is NFXIPCFDOOGZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-13-7-16(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)8-14(2)21(13)31-6-4-5-20-9-15(3)30-32-20/h7-12H,4-6H2,1-3H3.
What are the key properties of 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 457.41 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 155551419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).