(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine

C21H23N2O5P — CID 15449181

IUPAC(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine
SMILESCCOP(=O)(OCC)C(=C/c1ccc([N+](=O)[O-])cc1)/N=C/C=C/c1ccccc1
InChIInChI=1S/C21H23N2O5P/c1-3-27-29(26,28-4-2)21(17-19-12-14-20(15-13-19)23(24)25)22-16-8-11-18-9-6-5-7-10-18/h5-17H,3-4H2,1-2H3/b11-8+,21-17+,22-16+
InChIKeyPNVCXNJIRGWCFV-HPUZHNQVSA-N
MW414.40 g/mol
LogP5.94
Rot. Bonds10

About (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine

(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine (PubChem CID 15449181) has the molecular formula C21H23N2O5P and a molecular weight of 414.40 g/mol. Its IUPAC name is (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine
PubChem CID15449181
Molecular FormulaC21H23N2O5P
Molecular Weight414.40 g/mol
Exact Mass414.13
IUPAC Name(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine
SMILESCCOP(=O)(OCC)C(=C/c1ccc([N+](=O)[O-])cc1)/N=C/C=C/c1ccccc1
InChIInChI=1S/C21H23N2O5P/c1-3-27-29(26,28-4-2)21(17-19-12-14-20(15-13-19)23(24)25)22-16-8-11-18-9-6-5-7-10-18/h5-17H,3-4H2,1-2H3/b11-8+,21-17+,22-16+
InChIKeyPNVCXNJIRGWCFV-HPUZHNQVSA-N
XLogP5.94
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine (CID 15449181) is (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine is CCOP(=O)(OCC)C(=C/c1ccc([N+](=O)[O-])cc1)/N=C/C=C/c1ccccc1.
What is the InChIKey of (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine?
The InChIKey is PNVCXNJIRGWCFV-HPUZHNQVSA-N. The full InChI is InChI=1S/C21H23N2O5P/c1-3-27-29(26,28-4-2)21(17-19-12-14-20(15-13-19)23(24)25)22-16-8-11-18-9-6-5-7-10-18/h5-17H,3-4H2,1-2H3/b11-8+,21-17+,22-16+.
What are the key properties of (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine?
(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine has a molecular weight of 414.40 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 15449181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).