(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate

C22H21OPSe — CID 12642931

IUPAC(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate
SMILESC[Se]C/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21OPSe/c1-25-18-19(23)17-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/b19-17-
InChIKeyVXUNHALESMGJDI-ZPHPHTNESA-N
MW411.34 g/mol
LogP3.35
Rot. Bonds6

About (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate

(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate (PubChem CID 12642931) has the molecular formula C22H21OPSe and a molecular weight of 411.34 g/mol. Its IUPAC name is (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate.

Molecular Properties

Compound Name(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate
PubChem CID12642931
Molecular FormulaC22H21OPSe
Molecular Weight411.34 g/mol
Exact Mass412.05
IUPAC Name(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate
SMILESC[Se]C/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21OPSe/c1-25-18-19(23)17-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/b19-17-
InChIKeyVXUNHALESMGJDI-ZPHPHTNESA-N
XLogP3.35
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(ethylsulfanyl)ethenyl-triphenylphosphanium bromide
CID 86040735
(Z)-1-(N-phenylanilino)-2-triphenylphosphaniumylethenolate
CID 134876072
[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium
CID 177488102
[(E)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethenyl]-triphenylphosphanium
CID 170905252
[(Z)-2-fluoro-2-(N-methylanilino)ethenyl]-triphenylphosphanium
CID 11786312
[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
CID 10644910
[(1Z,3E)-2-anilinohexa-1,3-dienyl]-triphenylphosphanium
CID 101071939
[(E)-but-2-enyl]-triphenylphosphanium iodide
CID 19366382
chloromethyl(triphenyl)phosphanium;methanolate
CID 18356085
2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate
CID 10554402
[(E)-2-(dimethylamino)ethenyl]-triphenylphosphanium
CID 11079101
[(E)-2-carboxyethenyl]-triphenylphosphanium
CID 6332531

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate?
The IUPAC name of (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate (CID 12642931) is (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate.
What is the SMILES notation for (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate?
The canonical SMILES for (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate is C[Se]C/C([O-])=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate?
The InChIKey is VXUNHALESMGJDI-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H21OPSe/c1-25-18-19(23)17-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17H,18H2,1H3/b19-17-.
What are the key properties of (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate?
(Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate has a molecular weight of 411.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylselanyl-1-triphenylphosphaniumylprop-1-en-2-olate is sourced from PubChem (CID 12642931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).