(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate

C23H21O3P — CID 5482758

IUPAC(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21O3P/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/b22-18-
InChIKeyOQLOPRPWPANPIE-PYCFMQQDSA-N
MW376.39 g/mol
LogP2.75
Rot. Bonds6

About (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate

(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate (PubChem CID 5482758) has the molecular formula C23H21O3P and a molecular weight of 376.39 g/mol. Its IUPAC name is (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate.

Molecular Properties

Compound Name(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate
PubChem CID5482758
Molecular FormulaC23H21O3P
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21O3P/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/b22-18-
InChIKeyOQLOPRPWPANPIE-PYCFMQQDSA-N
XLogP2.75
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate?
The IUPAC name of (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate (CID 5482758) is (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate.
What is the SMILES notation for (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate?
The canonical SMILES for (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate is CCOC(=O)/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate?
The InChIKey is OQLOPRPWPANPIE-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H21O3P/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/b22-18-.
What are the key properties of (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate?
(Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate has a molecular weight of 376.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-3-oxo-1-triphenylphosphaniumylprop-1-en-2-olate is sourced from PubChem (CID 5482758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).