[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium

C28H24OP+ — CID 23413319

IUPAC[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium
SMILES[2H]/C(C(C)=O)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24OP/c1-23(29)22-28(24-14-6-2-7-15-24)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-22H,1H3/q+1/b28-22-/i22D
InChIKeyGQWSDKQFBVDPJW-MCVGVUCISA-N
MW408.48 g/mol
LogP5.61
Rot. Bonds6

About [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium

[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium (PubChem CID 23413319) has the molecular formula C28H24OP+ and a molecular weight of 408.48 g/mol. Its IUPAC name is [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium
PubChem CID23413319
Molecular FormulaC28H24OP+
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium
SMILES[2H]/C(C(C)=O)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24OP/c1-23(29)22-28(24-14-6-2-7-15-24)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-22H,1H3/q+1/b28-22-/i22D
InChIKeyGQWSDKQFBVDPJW-MCVGVUCISA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4-phenylpent-3-en-2-one
CID 594380
lithium;benzoyl-methyl-diphenylphosphanium;hydride
CID 174385247
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-triphenylphosphaniumylethenyl]boranuide
CID 139115497
carbamoyl(triphenyl)phosphanium
CID 174403356
ethane;1-phenylpropane-1,2-dione
CID 91588764
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium (CID 23413319) is [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium is [2H]/C(C(C)=O)=C(\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium?
The InChIKey is GQWSDKQFBVDPJW-MCVGVUCISA-N. The full InChI is InChI=1S/C28H24OP/c1-23(29)22-28(24-14-6-2-7-15-24)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-22H,1H3/q+1/b28-22-/i22D.
What are the key properties of [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium?
[(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium has a molecular weight of 408.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-deuterio-3-oxo-1-phenylbut-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 23413319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).