6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione

C21H24FNO3 — CID 15882247

IUPAC6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2C(c3ccc(F)cc3)=NOC2(C(C)(C)C)C1=O
InChIInChI=1S/C21H24FNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3
InChIKeyBIEPEIPZQHEWLK-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.09
Rot. Bonds1

About 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione

6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 15882247) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID15882247
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2C(c3ccc(F)cc3)=NOC2(C(C)(C)C)C1=O
InChIInChI=1S/C21H24FNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3
InChIKeyBIEPEIPZQHEWLK-UHFFFAOYSA-N
XLogP4.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096091
1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096132
5,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15882246
Ethanone, 1-(4,5-dihydro-5,5-dimethyl-3-phenyl-4-isoxazolyl)-
CID 539950
6-tert-butyl-3-(2,6-dichlorophenyl)-7a-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228185
7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228188
6,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228190
5,7a-ditert-butyl-3-(2,4,6-trimethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228195
5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228204
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228206
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425958
5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13425959

Frequently Asked Questions

What is the IUPAC name of 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 15882247) is 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2C(c3ccc(F)cc3)=NOC2(C(C)(C)C)C1=O.
What is the InChIKey of 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is BIEPEIPZQHEWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3.
What are the key properties of 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 357.43 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 15882247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).