(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile

C22H18NO2P — CID 25250801

IUPAC(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(\O)Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NO2P/c23-17-22(21(24)16-18-10-4-1-5-11-18)26(25,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,24H,16H2/b22-21+
InChIKeyMNGZEMMPJWCHOZ-QURGRASLSA-N
MW359.37 g/mol
LogP4.54
Rot. Bonds5

About (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile

(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile (PubChem CID 25250801) has the molecular formula C22H18NO2P and a molecular weight of 359.37 g/mol. Its IUPAC name is (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile
PubChem CID25250801
Molecular FormulaC22H18NO2P
Molecular Weight359.37 g/mol
Exact Mass359.11
IUPAC Name(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(\O)Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NO2P/c23-17-22(21(24)16-18-10-4-1-5-11-18)26(25,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,24H,16H2/b22-21+
InChIKeyMNGZEMMPJWCHOZ-QURGRASLSA-N
XLogP4.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
2-phenylacetic acid;dihydrate
CID 168967514
N,N-dibenzyl-cyanophosphonamidic acid
CID 70187958
[3-[[hydroxy(phenyl)phosphoryl]methyl]phenyl]methyl-phenylphosphinic acid
CID 11773578
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
1-[methoxy(phenyl)phosphoryl]-2-phenylethanone
CID 86255472
1,3-diphenyl(213C)propan-2-one
CID 100945080
(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile
CID 6379081
sodium cyano-(2-phenylacetyl)azanide
CID 54586080
bis(diphenylphosphoryl)methylidene-triphenyl-λ5-phosphane
CID 4028958
CID 66648455
CID 66648455
1,6-bis(diphenylphosphoryl)hexane-1,6-dione
CID 58792595

Frequently Asked Questions

What is the IUPAC name of (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile?
The IUPAC name of (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile (CID 25250801) is (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile?
The canonical SMILES for (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile is N#C/C(=C(\O)Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile?
The InChIKey is MNGZEMMPJWCHOZ-QURGRASLSA-N. The full InChI is InChI=1S/C22H18NO2P/c23-17-22(21(24)16-18-10-4-1-5-11-18)26(25,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,24H,16H2/b22-21+.
What are the key properties of (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile?
(E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile has a molecular weight of 359.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diphenylphosphoryl-3-hydroxy-4-phenylbut-2-enenitrile is sourced from PubChem (CID 25250801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).