(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile

C20H21N2O2P — CID 2366712

IUPAC(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N2O2P/c1-17(22-12-14-24-15-13-22)20(16-21)25(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+
InChIKeyZJHLCFSIPZXQOA-LVZFUZTISA-N
MW352.37 g/mol
LogP3.09
Rot. Bonds4

About (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile

(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile (PubChem CID 2366712) has the molecular formula C20H21N2O2P and a molecular weight of 352.37 g/mol. Its IUPAC name is (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile
PubChem CID2366712
Molecular FormulaC20H21N2O2P
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N2O2P/c1-17(22-12-14-24-15-13-22)20(16-21)25(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+
InChIKeyZJHLCFSIPZXQOA-LVZFUZTISA-N
XLogP3.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile?
The IUPAC name of (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile (CID 2366712) is (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile.
What is the SMILES notation for (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile?
The canonical SMILES for (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile is C/C(=C(/C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCOCC1.
What is the InChIKey of (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile?
The InChIKey is ZJHLCFSIPZXQOA-LVZFUZTISA-N. The full InChI is InChI=1S/C20H21N2O2P/c1-17(22-12-14-24-15-13-22)20(16-21)25(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3/b20-17+.
What are the key properties of (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile?
(E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile has a molecular weight of 352.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diphenylphosphoryl-3-morpholin-4-ylbut-2-enenitrile is sourced from PubChem (CID 2366712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).