(E)-1-ethoxy-2-triphenylphosphaniumylethenolate

C22H21O2P — CID 54606597

IUPAC(E)-1-ethoxy-2-triphenylphosphaniumylethenolate
SMILESCCO/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P/c1-2-24-22(23)18-25(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+
InChIKeyIIHPVYJPDKJYOU-RELWKKBWSA-N
MW348.38 g/mol
LogP3.18
Rot. Bonds6

About (E)-1-ethoxy-2-triphenylphosphaniumylethenolate

(E)-1-ethoxy-2-triphenylphosphaniumylethenolate (PubChem CID 54606597) has the molecular formula C22H21O2P and a molecular weight of 348.38 g/mol. Its IUPAC name is (E)-1-ethoxy-2-triphenylphosphaniumylethenolate.

Molecular Properties

Compound Name(E)-1-ethoxy-2-triphenylphosphaniumylethenolate
PubChem CID54606597
Molecular FormulaC22H21O2P
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(E)-1-ethoxy-2-triphenylphosphaniumylethenolate
SMILESCCO/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P/c1-2-24-22(23)18-25(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+
InChIKeyIIHPVYJPDKJYOU-RELWKKBWSA-N
XLogP3.18
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-triphenylphosphaniumylethenolate?
The IUPAC name of (E)-1-ethoxy-2-triphenylphosphaniumylethenolate (CID 54606597) is (E)-1-ethoxy-2-triphenylphosphaniumylethenolate.
What is the SMILES notation for (E)-1-ethoxy-2-triphenylphosphaniumylethenolate?
The canonical SMILES for (E)-1-ethoxy-2-triphenylphosphaniumylethenolate is CCO/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-ethoxy-2-triphenylphosphaniumylethenolate?
The InChIKey is IIHPVYJPDKJYOU-RELWKKBWSA-N. The full InChI is InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(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 (E)-1-ethoxy-2-triphenylphosphaniumylethenolate?
(E)-1-ethoxy-2-triphenylphosphaniumylethenolate has a molecular weight of 348.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-triphenylphosphaniumylethenolate is sourced from PubChem (CID 54606597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).