ethyl 4-diphenylphosphorylbenzoate

C21H19O3P — CID 2828385

IUPACethyl 4-diphenylphosphorylbenzoate
SMILESCCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19O3P/c1-2-24-21(22)17-13-15-20(16-14-17)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyZVSGQPCUSBJUOG-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-diphenylphosphorylbenzoate

ethyl 4-diphenylphosphorylbenzoate (PubChem CID 2828385) has the molecular formula C21H19O3P and a molecular weight of 350.35 g/mol. Its IUPAC name is ethyl 4-diphenylphosphorylbenzoate.

Molecular Properties

Compound Nameethyl 4-diphenylphosphorylbenzoate
PubChem CID2828385
Molecular FormulaC21H19O3P
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Nameethyl 4-diphenylphosphorylbenzoate
SMILESCCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19O3P/c1-2-24-21(22)17-13-15-20(16-14-17)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyZVSGQPCUSBJUOG-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.50
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 ethyl 4-diphenylphosphorylbenzoate?
The IUPAC name of ethyl 4-diphenylphosphorylbenzoate (CID 2828385) is ethyl 4-diphenylphosphorylbenzoate.
What is the SMILES notation for ethyl 4-diphenylphosphorylbenzoate?
The canonical SMILES for ethyl 4-diphenylphosphorylbenzoate is CCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-diphenylphosphorylbenzoate?
The InChIKey is ZVSGQPCUSBJUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O3P/c1-2-24-21(22)17-13-15-20(16-14-17)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-diphenylphosphorylbenzoate?
ethyl 4-diphenylphosphorylbenzoate has a molecular weight of 350.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diphenylphosphorylbenzoate is sourced from PubChem (CID 2828385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).