5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione

C21H25NO3 — CID 13425958

IUPAC5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccccc3)C2C1=O
InChIInChI=1S/C21H25NO3/c1-19(2,3)14-12-15(23)21(20(4,5)6)16(18(14)24)17(22-25-21)13-10-8-7-9-11-13/h7-12,16H,1-6H3
InChIKeyWSUPIZNULMSEIC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.95
Rot. Bonds1

About 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione

5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13425958) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13425958
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccccc3)C2C1=O
InChIInChI=1S/C21H25NO3/c1-19(2,3)14-12-15(23)21(20(4,5)6)16(18(14)24)17(22-25-21)13-10-8-7-9-11-13/h7-12,16H,1-6H3
InChIKeyWSUPIZNULMSEIC-UHFFFAOYSA-N
XLogP3.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15882246
6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15882247
Ethanone, 1-(4,5-dihydro-5,5-dimethyl-3-phenyl-4-isoxazolyl)-
CID 539950
2-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-1-phenylethanone
CID 14899373
11-Bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione
CID 15482882
Vrrosqqyixwzsv-sjlpkxtdsa-
CID 23270957
7,9-Ditert-butyl-3,4-diphenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
CID 175697937
1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone
CID 11013093
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
5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228189
6,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228190

Frequently Asked Questions

What is the IUPAC name of 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione (CID 13425958) is 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccccc3)C2C1=O.
What is the InChIKey of 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is WSUPIZNULMSEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-19(2,3)14-12-15(23)21(20(4,5)6)16(18(14)24)17(22-25-21)13-10-8-7-9-11-13/h7-12,16H,1-6H3.
What are the key properties of 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione?
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 339.44 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13425958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).