2-dibenzylphosphorylacetate

C16H16O3P- — CID 6989384

IUPAC2-dibenzylphosphorylacetate
SMILESO=C([O-])CP(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H17O3P/c17-16(18)13-20(19,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)/p-1
InChIKeyLWTBMQSYNNQGAJ-UHFFFAOYSA-M
MW287.28 g/mol
LogP2.50
Rot. Bonds6

About 2-dibenzylphosphorylacetate

2-dibenzylphosphorylacetate (PubChem CID 6989384) has the molecular formula C16H16O3P- and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-dibenzylphosphorylacetate.

Molecular Properties

Compound Name2-dibenzylphosphorylacetate
PubChem CID6989384
Molecular FormulaC16H16O3P-
Molecular Weight287.28 g/mol
Exact Mass287.08
IUPAC Name2-dibenzylphosphorylacetate
SMILESO=C([O-])CP(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H17O3P/c17-16(18)13-20(19,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)/p-1
InChIKeyLWTBMQSYNNQGAJ-UHFFFAOYSA-M
XLogP2.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.50
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-[benzyl(carboxymethyl)phosphoryl]acetic acid
CID 67745759
lithium 2-phenylacetate
CID 19205773
CID 23340127
CID 23340127
benzyltin(3+) triacetate
CID 161126164
2,2-bis(dibenzylphosphoryl)propanoic acid
CID 23103485
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878
benzylbenzene;phosphoric acid
CID 161249494
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
benzyl(oxido)carbamic acid
CID 54711063
[benzyl(hydroxy)phosphoryl]oxy-triphenylphosphanium
CID 10002906
4-methyl-3-oxo-5-phenylpentanoate
CID 23004149

Frequently Asked Questions

What is the IUPAC name of 2-dibenzylphosphorylacetate?
The IUPAC name of 2-dibenzylphosphorylacetate (CID 6989384) is 2-dibenzylphosphorylacetate.
What is the SMILES notation for 2-dibenzylphosphorylacetate?
The canonical SMILES for 2-dibenzylphosphorylacetate is O=C([O-])CP(=O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-dibenzylphosphorylacetate?
The InChIKey is LWTBMQSYNNQGAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17O3P/c17-16(18)13-20(19,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)/p-1.
What are the key properties of 2-dibenzylphosphorylacetate?
2-dibenzylphosphorylacetate has a molecular weight of 287.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzylphosphorylacetate is sourced from PubChem (CID 6989384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).