5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione

C25H33NO3 — CID 13228204

IUPAC5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCc1cc(C)c(C)c(C2=NOC3(C(C)(C)C)C(=O)C=C(C(C)(C)C)C(=O)C23)c1C
InChIInChI=1S/C25H33NO3/c1-13-11-14(2)16(4)19(15(13)3)21-20-22(28)17(23(5,6)7)12-18(27)25(20,29-26-21)24(8,9)10/h11-12,20H,1-10H3
InChIKeyHUMSDOPKDGZFGH-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.18
Rot. Bonds1

About 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione

5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228204) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228204
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCc1cc(C)c(C)c(C2=NOC3(C(C)(C)C)C(=O)C=C(C(C)(C)C)C(=O)C23)c1C
InChIInChI=1S/C25H33NO3/c1-13-11-14(2)16(4)19(15(13)3)21-20-22(28)17(23(5,6)7)12-18(27)25(20,29-26-21)24(8,9)10/h11-12,20H,1-10H3
InChIKeyHUMSDOPKDGZFGH-UHFFFAOYSA-N
XLogP5.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione with MolForge

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

Launch Full Analysis

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
Wdmjssmfwjcanu-abaiwwiysa-
CID 10562093
7-Methyl-3-(2,4,6-trimethylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10660811
1-[3-(3,4-dimethylphenyl)-5-propyl-4H-1,2-oxazol-5-yl]ethanone
CID 57581049
1-[2,4,5-Trimethyl-3-(4,4,5,5-tetramethyl-1,2-oxazol-3-yl)phenyl]ethanone
CID 59878204
5,7a-ditert-butyl-3-(2,4,6-trimethylphenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228195
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425958
5,5-Dimethyl-3-(2,4,6-trimethylphenyl)-1,2-oxazol-4-one
CID 13551906
Phenyl-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanone
CID 14642169
phenyl-[(4R)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanone
CID 14642170
1-[3-(2,4,6-Trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone
CID 14642171

Frequently Asked Questions

What is the IUPAC name of 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 13228204) is 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione is Cc1cc(C)c(C)c(C2=NOC3(C(C)(C)C)C(=O)C=C(C(C)(C)C)C(=O)C23)c1C.
What is the InChIKey of 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is HUMSDOPKDGZFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-13-11-14(2)16(4)19(15(13)3)21-20-22(28)17(23(5,6)7)12-18(27)25(20,29-26-21)24(8,9)10/h11-12,20H,1-10H3.
What are the key properties of 5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione?
5,7a-ditert-butyl-3-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 395.54 g/mol, XLogP of 5.18, 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-(2,3,5,6-tetramethylphenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).