(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone

C20H20Cl3O3P — CID 22183187

IUPAC(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone
SMILESCc1cccc(C)c1C(=O)P(=O)(CC(C)C)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3O3P/c1-11(2)10-27(26,19(24)17-12(3)6-5-7-13(17)4)20(25)18-15(22)8-14(21)9-16(18)23/h5-9,11H,10H2,1-4H3
InChIKeyOAEJLVUDUAOSKX-UHFFFAOYSA-N
MW445.71 g/mol
LogP7.26
Rot. Bonds6

About (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone

(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone (PubChem CID 22183187) has the molecular formula C20H20Cl3O3P and a molecular weight of 445.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone
PubChem CID22183187
Molecular FormulaC20H20Cl3O3P
Molecular Weight445.71 g/mol
Exact Mass444.02
IUPAC Name(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone
SMILESCc1cccc(C)c1C(=O)P(=O)(CC(C)C)C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3O3P/c1-11(2)10-27(26,19(24)17-12(3)6-5-7-13(17)4)20(25)18-15(22)8-14(21)9-16(18)23/h5-9,11H,10H2,1-4H3
InChIKeyOAEJLVUDUAOSKX-UHFFFAOYSA-N
XLogP7.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone (CID 22183187) is (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone is Cc1cccc(C)c1C(=O)P(=O)(CC(C)C)C(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone?
The InChIKey is OAEJLVUDUAOSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3O3P/c1-11(2)10-27(26,19(24)17-12(3)6-5-7-13(17)4)20(25)18-15(22)8-14(21)9-16(18)23/h5-9,11H,10H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone?
(2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone has a molecular weight of 445.71 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[2-methylpropyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone is sourced from PubChem (CID 22183187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).