(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone

C21H27O2P — CID 18513883

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
SMILESCCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C21H27O2P/c1-7-24(23,18-11-9-8-10-12-18)20(22)19-15(2)13-17(14-16(19)3)21(4,5)6/h8-14H,7H2,1-6H3
InChIKeyQWKVVHWFYBFRLW-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.45
Rot. Bonds4

About (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone

(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone (PubChem CID 18513883) has the molecular formula C21H27O2P and a molecular weight of 342.42 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
PubChem CID18513883
Molecular FormulaC21H27O2P
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
SMILESCCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C21H27O2P/c1-7-24(23,18-11-9-8-10-12-18)20(22)19-15(2)13-17(14-16(19)3)21(4,5)6/h8-14H,7H2,1-6H3
InChIKeyQWKVVHWFYBFRLW-UHFFFAOYSA-N
XLogP5.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
CID 18514166
3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
CID 151452968
(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
CID 70014948
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
[butyl-(2,6-diethylbenzoyl)phosphoryl]-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 22183425
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone (CID 18513883) is (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone is CCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone?
The InChIKey is QWKVVHWFYBFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2P/c1-7-24(23,18-11-9-8-10-12-18)20(22)19-15(2)13-17(14-16(19)3)21(4,5)6/h8-14H,7H2,1-6H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone?
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone has a molecular weight of 342.42 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone is sourced from PubChem (CID 18513883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).