2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole

C20H20FNO3S — CID 69329046

IUPAC2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole
SMILESCC(C)(C)c1nc(-c2cc(S(C)(=O)=O)ccc2-c2ccc(F)cc2)co1
InChIInChI=1S/C20H20FNO3S/c1-20(2,3)19-22-18(12-25-19)17-11-15(26(4,23)24)9-10-16(17)13-5-7-14(21)8-6-13/h5-12H,1-4H3
InChIKeyIEVCBVMGNXVFTH-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.85
Rot. Bonds3

About 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole

2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole (PubChem CID 69329046) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole
PubChem CID69329046
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole
SMILESCC(C)(C)c1nc(-c2cc(S(C)(=O)=O)ccc2-c2ccc(F)cc2)co1
InChIInChI=1S/C20H20FNO3S/c1-20(2,3)19-22-18(12-25-19)17-11-15(26(4,23)24)9-10-16(17)13-5-7-14(21)8-6-13/h5-12H,1-4H3
InChIKeyIEVCBVMGNXVFTH-UHFFFAOYSA-N
XLogP4.85
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole?
The IUPAC name of 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole (CID 69329046) is 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole.
What is the SMILES notation for 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole?
The canonical SMILES for 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole is CC(C)(C)c1nc(-c2cc(S(C)(=O)=O)ccc2-c2ccc(F)cc2)co1.
What is the InChIKey of 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole?
The InChIKey is IEVCBVMGNXVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-20(2,3)19-22-18(12-25-19)17-11-15(26(4,23)24)9-10-16(17)13-5-7-14(21)8-6-13/h5-12H,1-4H3.
What are the key properties of 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole?
2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole has a molecular weight of 373.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-1,3-oxazole is sourced from PubChem (CID 69329046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).