[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene

C16H24ClO3PSe — CID 46177701

IUPAC[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene
SMILESCCOP(=O)(/C=C(\[Se]c1ccccc1)C(Cl)C(C)C)OCC
InChIInChI=1S/C16H24ClO3PSe/c1-5-19-21(18,20-6-2)12-15(16(17)13(3)4)22-14-10-8-7-9-11-14/h7-13,16H,5-6H2,1-4H3/b15-12-
InChIKeyNCMJVVDBKFASDH-QINSGFPZSA-N
MW409.75 g/mol
LogP4.39
Rot. Bonds9

About [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene

[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene (PubChem CID 46177701) has the molecular formula C16H24ClO3PSe and a molecular weight of 409.75 g/mol. Its IUPAC name is [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene.

Molecular Properties

Compound Name[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene
PubChem CID46177701
Molecular FormulaC16H24ClO3PSe
Molecular Weight409.75 g/mol
Exact Mass410.03
IUPAC Name[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene
SMILESCCOP(=O)(/C=C(\[Se]c1ccccc1)C(Cl)C(C)C)OCC
InChIInChI=1S/C16H24ClO3PSe/c1-5-19-21(18,20-6-2)12-15(16(17)13(3)4)22-14-10-8-7-9-11-14/h7-13,16H,5-6H2,1-4H3/b15-12-
InChIKeyNCMJVVDBKFASDH-QINSGFPZSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177
[(E)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 92533089
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
[diethoxyphosphoryl(phenylselanyl)methyl]selanylbenzene
CID 11059605
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
[(E)-1-diethoxyphosphorylprop-1-en-2-yl]-diphenylphosphoryldiazene
CID 135078878
N-[(2E)-2-(diethoxyphosphorylmethylidene)-1-phenylhexyl]benzamide
CID 11350883
[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
CID 134934285
3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
CID 11526775
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
2-[(Z)-2-diethoxyphosphoryl-1-phenylethenyl]tellanylethynylbenzene
CID 135063598
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene?
The IUPAC name of [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene (CID 46177701) is [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene.
What is the SMILES notation for [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene?
The canonical SMILES for [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene is CCOP(=O)(/C=C(\[Se]c1ccccc1)C(Cl)C(C)C)OCC.
What is the InChIKey of [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene?
The InChIKey is NCMJVVDBKFASDH-QINSGFPZSA-N. The full InChI is InChI=1S/C16H24ClO3PSe/c1-5-19-21(18,20-6-2)12-15(16(17)13(3)4)22-14-10-8-7-9-11-14/h7-13,16H,5-6H2,1-4H3/b15-12-.
What are the key properties of [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene?
[(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene has a molecular weight of 409.75 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chloro-1-diethoxyphosphoryl-4-methylpent-1-en-2-yl]selanylbenzene is sourced from PubChem (CID 46177701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).