propyl 4-diphenylphosphorylbenzoate

C22H21O3P — CID 162415119

IUPACpropyl 4-diphenylphosphorylbenzoate
SMILESCCCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O3P/c1-2-17-25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3
InChIKeyMAROPFGMIPLMGR-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.89
Rot. Bonds6

About propyl 4-diphenylphosphorylbenzoate

propyl 4-diphenylphosphorylbenzoate (PubChem CID 162415119) has the molecular formula C22H21O3P and a molecular weight of 364.38 g/mol. Its IUPAC name is propyl 4-diphenylphosphorylbenzoate.

Molecular Properties

Compound Namepropyl 4-diphenylphosphorylbenzoate
PubChem CID162415119
Molecular FormulaC22H21O3P
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Namepropyl 4-diphenylphosphorylbenzoate
SMILESCCCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O3P/c1-2-17-25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3
InChIKeyMAROPFGMIPLMGR-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.89
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

diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
4-phenylphenol;propyl 4-hydroxybenzoate
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propyl acetate;propyl benzoate
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benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
CID 160937449
propyl 4-hydroxybenzoate
CID 66683808
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bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
(111C)butyl benzoate
CID 11994383
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Frequently Asked Questions

What is the IUPAC name of propyl 4-diphenylphosphorylbenzoate?
The IUPAC name of propyl 4-diphenylphosphorylbenzoate (CID 162415119) is propyl 4-diphenylphosphorylbenzoate.
What is the SMILES notation for propyl 4-diphenylphosphorylbenzoate?
The canonical SMILES for propyl 4-diphenylphosphorylbenzoate is CCCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propyl 4-diphenylphosphorylbenzoate?
The InChIKey is MAROPFGMIPLMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O3P/c1-2-17-25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3.
What are the key properties of propyl 4-diphenylphosphorylbenzoate?
propyl 4-diphenylphosphorylbenzoate has a molecular weight of 364.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-diphenylphosphorylbenzoate is sourced from PubChem (CID 162415119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).