1-oxopropan-2-yl 4-diphenylphosphanylbenzoate

C22H19O3P — CID 121380109

IUPAC1-oxopropan-2-yl 4-diphenylphosphanylbenzoate
SMILESCC(C=O)OC(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19O3P/c1-17(16-23)25-22(24)18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyBLAUSZOQNYBXEB-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.19
Rot. Bonds6

About 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate

1-oxopropan-2-yl 4-diphenylphosphanylbenzoate (PubChem CID 121380109) has the molecular formula C22H19O3P and a molecular weight of 362.37 g/mol. Its IUPAC name is 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 4-diphenylphosphanylbenzoate
PubChem CID121380109
Molecular FormulaC22H19O3P
Molecular Weight362.37 g/mol
Exact Mass362.11
IUPAC Name1-oxopropan-2-yl 4-diphenylphosphanylbenzoate
SMILESCC(C=O)OC(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19O3P/c1-17(16-23)25-22(24)18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyBLAUSZOQNYBXEB-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084
acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
CID 11967474
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
gold(3+);triphenylphosphane;triacetate
CID 160881940
4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)
CID 11480047
1-formamidoethyl benzoate
CID 175311780
acetic acid;chlororuthenium;tris(triphenylphosphane)
CID 172641403
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate?
The IUPAC name of 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate (CID 121380109) is 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate.
What is the SMILES notation for 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate?
The canonical SMILES for 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate is CC(C=O)OC(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate?
The InChIKey is BLAUSZOQNYBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O3P/c1-17(16-23)25-22(24)18-12-14-21(15-13-18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17H,1H3.
What are the key properties of 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate?
1-oxopropan-2-yl 4-diphenylphosphanylbenzoate has a molecular weight of 362.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 4-diphenylphosphanylbenzoate is sourced from PubChem (CID 121380109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).