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

C21H24ClNO3 — CID 13425959

IUPAC5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Cl)cc3)C2C1=O
InChIInChI=1S/C21H24ClNO3/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
InChIKeyGVRCACIQVHGZHB-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.60
Rot. Bonds1

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

5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13425959) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13425959
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Cl)cc3)C2C1=O
InChIInChI=1S/C21H24ClNO3/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
InChIKeyGVRCACIQVHGZHB-UHFFFAOYSA-N
XLogP4.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-5-[(R)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
CID 168326682
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
1-[3-(4-Chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one
CID 10360477
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
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
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228206

Frequently Asked Questions

What is the IUPAC name of 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 13425959) is 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2(C(C)(C)C)ON=C(c3ccc(Cl)cc3)C2C1=O.
What is the InChIKey of 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is GVRCACIQVHGZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/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 5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 373.88 g/mol, XLogP of 4.60, 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-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13425959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).