(Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile

C17H18NO3P — CID 54600728

IUPAC(Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C\c1cccc2ccccc12
InChIInChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)16(13-18)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-12H,3-4H2,1-2H3/b16-12-
InChIKeyARVGRJBWTHEAQQ-VBKFSLOCSA-N
MW315.31 g/mol
LogP4.97
Rot. Bonds6

About (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile

(Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 54600728) has the molecular formula C17H18NO3P and a molecular weight of 315.31 g/mol. Its IUPAC name is (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID54600728
Molecular FormulaC17H18NO3P
Molecular Weight315.31 g/mol
Exact Mass315.10
IUPAC Name(Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C\c1cccc2ccccc12
InChIInChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)16(13-18)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-12H,3-4H2,1-2H3/b16-12-
InChIKeyARVGRJBWTHEAQQ-VBKFSLOCSA-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'}

Analyze (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile (CID 54600728) is (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C\c1cccc2ccccc12.
What is the InChIKey of (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is ARVGRJBWTHEAQQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H18NO3P/c1-3-20-22(19,21-4-2)16(13-18)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-12H,3-4H2,1-2H3/b16-12-.
What are the key properties of (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile?
(Z)-2-diethoxyphosphoryl-3-naphthalen-1-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 (Z)-2-diethoxyphosphoryl-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 54600728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).