(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile

C20H21N2O3P — CID 5324043

IUPAC(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
SMILESCOP(=O)(/C=C/CC(C#N)N=C(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C20H21N2O3P/c1-24-26(23,25-2)15-9-14-19(16-21)22-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-13,15,19H,14H2,1-2H3/b15-9+
InChIKeyQEJAIFXCQOWPPY-OQLLNIDSSA-N
MW368.37 g/mol
LogP4.81
Rot. Bonds8

About (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile

(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile (PubChem CID 5324043) has the molecular formula C20H21N2O3P and a molecular weight of 368.37 g/mol. Its IUPAC name is (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
PubChem CID5324043
Molecular FormulaC20H21N2O3P
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
SMILESCOP(=O)(/C=C/CC(C#N)N=C(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C20H21N2O3P/c1-24-26(23,25-2)15-9-14-19(16-21)22-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-13,15,19H,14H2,1-2H3/b15-9+
InChIKeyQEJAIFXCQOWPPY-OQLLNIDSSA-N
XLogP4.81
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylideneamino)butanenitrile
CID 24977176
2-(benzhydrylideneamino)-5-oxopentanenitrile
CID 71319783
2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
CID 170357738
methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
CID 18316689
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
CID 53349146
methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
CID 90430428
2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
CID 23499212
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
methyl 3-(benzhydrylideneamino)-3-trimethylsilylpropanoate
CID 164888051
2-(benzhydrylideneamino)-2-(2-methylphenyl)acetonitrile
CID 14591087
2-(benzhydrylideneamino)pent-4-ynal
CID 88966855
2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
CID 170711276

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile?
The IUPAC name of (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile (CID 5324043) is (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile.
What is the SMILES notation for (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile?
The canonical SMILES for (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile is COP(=O)(/C=C/CC(C#N)N=C(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile?
The InChIKey is QEJAIFXCQOWPPY-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H21N2O3P/c1-24-26(23,25-2)15-9-14-19(16-21)22-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-13,15,19H,14H2,1-2H3/b15-9+.
What are the key properties of (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile?
(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile has a molecular weight of 368.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile is sourced from PubChem (CID 5324043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).