2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione

C22H21Cl3O3 — CID 91079311

IUPAC2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
SMILESCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl3O3/c1-11-6-7-12(17-15(24)9-13(23)10-16(17)25)8-14(11)18-19(26)21(2,3)28-22(4,5)20(18)27/h6-10,18H,1-5H3
InChIKeyUULCRLMZJFQDAM-UHFFFAOYSA-N
MW439.77 g/mol
LogP6.43
Rot. Bonds2

About 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione

2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione (PubChem CID 91079311) has the molecular formula C22H21Cl3O3 and a molecular weight of 439.77 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
PubChem CID91079311
Molecular FormulaC22H21Cl3O3
Molecular Weight439.77 g/mol
Exact Mass438.06
IUPAC Name2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
SMILESCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl3O3/c1-11-6-7-12(17-15(24)9-13(23)10-16(17)25)8-14(11)18-19(26)21(2,3)28-22(4,5)20(18)27/h6-10,18H,1-5H3
InChIKeyUULCRLMZJFQDAM-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione?
The IUPAC name of 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione (CID 91079311) is 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione.
What is the SMILES notation for 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione?
The canonical SMILES for 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione is Cc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione?
The InChIKey is UULCRLMZJFQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3O3/c1-11-6-7-12(17-15(24)9-13(23)10-16(17)25)8-14(11)18-19(26)21(2,3)28-22(4,5)20(18)27/h6-10,18H,1-5H3.
What are the key properties of 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione?
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione has a molecular weight of 439.77 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione is sourced from PubChem (CID 91079311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).