[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate

C16H17O3P — CID 54401918

IUPAC[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OP(C)(=O)c1ccccc1
InChIInChI=1S/C16H17O3P/c1-12-8-7-9-13(2)15(12)16(17)19-20(3,18)14-10-5-4-6-11-14/h4-11H,1-3H3
InChIKeyVOABNQPWNPIGDI-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.69
Rot. Bonds3

About [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate

[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate (PubChem CID 54401918) has the molecular formula C16H17O3P and a molecular weight of 288.28 g/mol. Its IUPAC name is [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate
PubChem CID54401918
Molecular FormulaC16H17O3P
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OP(C)(=O)c1ccccc1
InChIInChI=1S/C16H17O3P/c1-12-8-7-9-13(2)15(12)16(17)19-20(3,18)14-10-5-4-6-11-14/h4-11H,1-3H3
InChIKeyVOABNQPWNPIGDI-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
1,3,5-trimethyl-2-[2-[methyl(phenyl)phosphoryl]oxy-2-phenyl-1-(2,4,6-trimethylphenyl)ethenyl]benzene
CID 10983851
ethyl 2,6-dimethylbenzoate
CID 520807
methoxymethane;[methyl(phenyl)phosphoryl]benzene
CID 90840778
(2,6-dimethylphenyl)-[(2-methyl-6-phenylbenzoyl)-phenylphosphoryl]methanone
CID 70014310
methyl-[methyl(phenyl)phosphoryl]oxy-oxophosphanium
CID 174783922
(2-chloro-6-methylphenyl)-[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]methanone
CID 18515173
benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
CID 151111199
(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione
CID 54557608
dibenzylphosphoryl-(2,6-dimethylphenyl)methanone
CID 18400288
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
phosphono 2-methylbenzoate
CID 66728080

Frequently Asked Questions

What is the IUPAC name of [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate?
The IUPAC name of [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate (CID 54401918) is [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate.
What is the SMILES notation for [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate?
The canonical SMILES for [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OP(C)(=O)c1ccccc1.
What is the InChIKey of [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate?
The InChIKey is VOABNQPWNPIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O3P/c1-12-8-7-9-13(2)15(12)16(17)19-20(3,18)14-10-5-4-6-11-14/h4-11H,1-3H3.
What are the key properties of [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate?
[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate has a molecular weight of 288.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate is sourced from PubChem (CID 54401918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).