(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile

C17H18NO3P — CID 5467571

IUPAC(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)17(13-18)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-12H,3-4H2,1-2H3/b17-12+
InChIKeyIGMRRTIUXDAZGC-SFQUDFHCSA-N
MW315.31 g/mol
LogP4.97
Rot. Bonds6

About (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile (PubChem CID 5467571) has the molecular formula C17H18NO3P and a molecular weight of 315.31 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile
PubChem CID5467571
Molecular FormulaC17H18NO3P
Molecular Weight315.31 g/mol
Exact Mass315.10
IUPAC Name(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc2ccccc2c1
InChIInChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)17(13-18)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-12H,3-4H2,1-2H3/b17-12+
InChIKeyIGMRRTIUXDAZGC-SFQUDFHCSA-N
XLogP4.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.97
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-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile (CID 5467571) is (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1ccc2ccccc2c1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is IGMRRTIUXDAZGC-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)17(13-18)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-12H,3-4H2,1-2H3/b17-12+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 315.31 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 5467571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).