4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C21H23F2NO2 — CID 138756508

IUPAC4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCOc1c(C2COC(c3c(F)cccc3F)=N2)cccc1C(C)(C)C
InChIInChI=1S/C21H23F2NO2/c1-5-25-19-13(8-6-9-14(19)21(2,3)4)17-12-26-20(24-17)18-15(22)10-7-11-16(18)23/h6-11,17H,5,12H2,1-4H3
InChIKeyURMJCKZCZVHSGU-UHFFFAOYSA-N
MW359.42 g/mol
LogP5.18
Rot. Bonds4

About 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 138756508) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID138756508
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCOc1c(C2COC(c3c(F)cccc3F)=N2)cccc1C(C)(C)C
InChIInChI=1S/C21H23F2NO2/c1-5-25-19-13(8-6-9-14(19)21(2,3)4)17-12-26-20(24-17)18-15(22)10-7-11-16(18)23/h6-11,17H,5,12H2,1-4H3
InChIKeyURMJCKZCZVHSGU-UHFFFAOYSA-N
XLogP5.18
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 138756508) is 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCOc1c(C2COC(c3c(F)cccc3F)=N2)cccc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is URMJCKZCZVHSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-5-25-19-13(8-6-9-14(19)21(2,3)4)17-12-26-20(24-17)18-15(22)10-7-11-16(18)23/h6-11,17H,5,12H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 359.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138756508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).