4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole

C21H21F2NO2 — CID 138394724

IUPAC4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole
SMILESCCOc1cc(C(C)(C)C)ccc1-c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H21F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-12H,5H2,1-4H3
InChIKeyNEMDNCLAZKEXHL-UHFFFAOYSA-N
MW357.40 g/mol
LogP5.98
Rot. Bonds4

About 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole

4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole (PubChem CID 138394724) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole
PubChem CID138394724
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole
SMILESCCOc1cc(C(C)(C)C)ccc1-c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H21F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-12H,5H2,1-4H3
InChIKeyNEMDNCLAZKEXHL-UHFFFAOYSA-N
XLogP5.98
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole?
The IUPAC name of 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole (CID 138394724) is 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole is CCOc1cc(C(C)(C)C)ccc1-c1coc(-c2c(F)cccc2F)n1.
What is the InChIKey of 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole?
The InChIKey is NEMDNCLAZKEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-12H,5H2,1-4H3.
What are the key properties of 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole?
4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole has a molecular weight of 357.40 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-1,3-oxazole is sourced from PubChem (CID 138394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).