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

C18H17Cl2NO3 — CID 13228188

IUPAC7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C18H17Cl2NO3/c1-9-8-12(22)18(17(2,3)4)14(16(9)23)15(21-24-18)13-10(19)6-5-7-11(13)20/h5-8,14H,1-4H3
InChIKeyFMBPUOIPTKDOKL-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.23
Rot. Bonds1

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

7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228188) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228188
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C18H17Cl2NO3/c1-9-8-12(22)18(17(2,3)4)14(16(9)23)15(21-24-18)13-10(19)6-5-7-11(13)20/h5-8,14H,1-4H3
InChIKeyFMBPUOIPTKDOKL-UHFFFAOYSA-N
XLogP4.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-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

(R)-5-[(R)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
CID 168326682
6,7a-ditert-butyl-3-(4-fluorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15882247
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
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
5,7a-ditert-butyl-3-phenyl-3aH-1,2-benzoxazole-4,7-dione
CID 13425958

Frequently Asked Questions

What is the IUPAC name of 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione (CID 13228188) is 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione is CC1=CC(=O)C2(C(C)(C)C)ON=C(c3c(Cl)cccc3Cl)C2C1=O.
What is the InChIKey of 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is FMBPUOIPTKDOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-9-8-12(22)18(17(2,3)4)14(16(9)23)15(21-24-18)13-10(19)6-5-7-11(13)20/h5-8,14H,1-4H3.
What are the key properties of 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione?
7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 366.24 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).