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

C21H23Cl2NO3 — CID 13228189

IUPAC5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C21H23Cl2NO3/c1-19(2,3)11-10-14(25)21(20(4,5)6)16(18(11)26)17(24-27-21)15-12(22)8-7-9-13(15)23/h7-10,16H,1-6H3
InChIKeyIDWVUFGQKJRRSB-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.25
Rot. Bonds1

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

5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228189) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228189
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C21H23Cl2NO3/c1-19(2,3)11-10-14(25)21(20(4,5)6)16(18(11)26)17(24-27-21)15-12(22)8-7-9-13(15)23/h7-10,16H,1-6H3
InChIKeyIDWVUFGQKJRRSB-UHFFFAOYSA-N
XLogP5.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.25
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
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
3-(2,6-Dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11460220
3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228177
3-(2,6-dichlorophenyl)-6,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228180
6-tert-butyl-3-(2,6-dichlorophenyl)-7a-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228185
3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228187
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
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 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 13228189) is 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O.
What is the InChIKey of 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is IDWVUFGQKJRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-19(2,3)11-10-14(25)21(20(4,5)6)16(18(11)26)17(24-27-21)15-12(22)8-7-9-13(15)23/h7-10,16H,1-6H3.
What are the key properties of 5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 408.33 g/mol, XLogP of 5.25, 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-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).