4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile

C17H16NO3P — CID 122394359

IUPAC4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile
SMILESCOP(=O)(OC)/C(=C/c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H16NO3P/c1-20-22(19,21-2)17(16-6-4-3-5-7-16)12-14-8-10-15(13-18)11-9-14/h3-12H,1-2H3/b17-12+
InChIKeyWAYMFQRUEGWQFW-SFQUDFHCSA-N
MW313.29 g/mol
LogP4.54
Rot. Bonds5

About 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile

4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile (PubChem CID 122394359) has the molecular formula C17H16NO3P and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile
PubChem CID122394359
Molecular FormulaC17H16NO3P
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile
SMILESCOP(=O)(OC)/C(=C/c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H16NO3P/c1-20-22(19,21-2)17(16-6-4-3-5-7-16)12-14-8-10-15(13-18)11-9-14/h3-12H,1-2H3/b17-12+
InChIKeyWAYMFQRUEGWQFW-SFQUDFHCSA-N
XLogP4.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile (CID 122394359) is 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile is COP(=O)(OC)/C(=C/c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile?
The InChIKey is WAYMFQRUEGWQFW-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H16NO3P/c1-20-22(19,21-2)17(16-6-4-3-5-7-16)12-14-8-10-15(13-18)11-9-14/h3-12H,1-2H3/b17-12+.
What are the key properties of 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile?
4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile has a molecular weight of 313.29 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-dimethoxyphosphoryl-2-phenylethenyl]benzonitrile is sourced from PubChem (CID 122394359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).