9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione

C21H17Cl2NO3 — CID 15442607

IUPAC9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC(C)(C)C12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17Cl2NO3/c1-20(2,3)21-16(18(25)11-7-4-5-8-12(11)19(21)26)17(24-27-21)15-13(22)9-6-10-14(15)23/h4-10,16H,1-3H3
InChIKeyVXBFOABXJOWNAN-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.21
Rot. Bonds1

About 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione

9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione (PubChem CID 15442607) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione.

Molecular Properties

Compound Name9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione
PubChem CID15442607
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC(C)(C)C12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17Cl2NO3/c1-20(2,3)21-16(18(25)11-7-4-5-8-12(11)19(21)26)17(24-27-21)15-13(22)9-6-10-14(15)23/h4-10,16H,1-3H3
InChIKeyVXBFOABXJOWNAN-UHFFFAOYSA-N
XLogP5.21
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-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

3-(p-Chlorophenyl)-4-phenyl-4,5-dihydroisoxazole-5-spiro-2'-1',2',3',4'-tetrahydronaphthalen-1'-one
CID 139058270
3'-(2,6-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 11791834
6-tert-butyl-3-(2,6-dichlorophenyl)-7a-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228185
3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 13228186
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
3'-(4-chlorophenyl)-4'-phenylspiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 15316876
6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15442608

Frequently Asked Questions

What is the IUPAC name of 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The IUPAC name of 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione (CID 15442607) is 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione.
What is the SMILES notation for 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The canonical SMILES for 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione is CC(C)(C)C12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The InChIKey is VXBFOABXJOWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-20(2,3)21-16(18(25)11-7-4-5-8-12(11)19(21)26)17(24-27-21)15-13(22)9-6-10-14(15)23/h4-10,16H,1-3H3.
What are the key properties of 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione has a molecular weight of 402.28 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione is sourced from PubChem (CID 15442607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).