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

C21H24BrNO3 — CID 13425960

IUPAC3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Br)cc3)C2C1=O
InChIInChI=1S/C21H24BrNO3/c1-19(2,3)14-11-15(24)21(20(4,5)6)16(18(14)25)17(23-26-21)12-7-9-13(22)10-8-12/h7-11,16H,1-6H3
InChIKeyQSDMZPPXXCHWDL-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.71
Rot. Bonds1

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

3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13425960) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13425960
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Br)cc3)C2C1=O
InChIInChI=1S/C21H24BrNO3/c1-19(2,3)14-11-15(24)21(20(4,5)6)16(18(14)25)17(23-26-21)12-7-9-13(22)10-8-12/h7-11,16H,1-6H3
InChIKeyQSDMZPPXXCHWDL-UHFFFAOYSA-N
XLogP4.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-5,7a-ditert-butyl-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

(3aS,9bS)-2-(4-bromophenyl)-3a,9b-dimethyl-3H-cyclopenta[c][2,1]benzoxazin-8-one
CID 168346638
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-[3-(4-bromophenyl)-4,5-dihydro-4-phenyl-5-isoxazolyl]-
CID 561044
11-Bromo-4-phenyl-2-oxa-3-azatricyclo[8.3.0.01,5]trideca-3,7,9,11-tetraene-6,13-dione
CID 15482882
3-(4-Bromophenyl)-7,9-ditert-butyl-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
CID 175697977
1-[5-benzoyl-3-(4-bromophenyl)-4H-1,2-oxazol-5-yl]ethanone
CID 10926806
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425958

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione (CID 13425960) is 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Br)cc3)C2C1=O.
What is the InChIKey of 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is QSDMZPPXXCHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-19(2,3)14-11-15(24)21(20(4,5)6)16(18(14)25)17(23-26-21)12-7-9-13(22)10-8-12/h7-11,16H,1-6H3.
What are the key properties of 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione?
3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 418.33 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5,7a-ditert-butyl-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13425960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).