methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate

C22H20NO3P — CID 14703994

IUPACmethyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate
SMILESCOC(=O)C(/N=C/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NO3P/c1-26-22(24)21(23-17-18-11-5-2-6-12-18)27(25,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3/b23-17+
InChIKeyVDAZCZHDLQYIRL-HAVVHWLPSA-N
MW377.38 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate

methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate (PubChem CID 14703994) has the molecular formula C22H20NO3P and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate
PubChem CID14703994
Molecular FormulaC22H20NO3P
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate
SMILESCOC(=O)C(/N=C/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NO3P/c1-26-22(24)21(23-17-18-11-5-2-6-12-18)27(25,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3/b23-17+
InChIKeyVDAZCZHDLQYIRL-HAVVHWLPSA-N
XLogP3.62
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate?
The IUPAC name of methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate (CID 14703994) is methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate.
What is the SMILES notation for methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate?
The canonical SMILES for methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate is COC(=O)C(/N=C/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate?
The InChIKey is VDAZCZHDLQYIRL-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H20NO3P/c1-26-22(24)21(23-17-18-11-5-2-6-12-18)27(25,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3/b23-17+.
What are the key properties of methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate?
methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate has a molecular weight of 377.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-benzylideneamino]-2-diphenylphosphorylacetate is sourced from PubChem (CID 14703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).