(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one

C23H26NO4P — CID 52947928

IUPAC(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one
SMILESCCOP(=O)(OCC)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H26NO4P/c1-3-27-29(26,28-4-2)24-17-21(15-19-11-7-5-8-12-19)23(25)22(18-24)16-20-13-9-6-10-14-20/h5-16H,3-4,17-18H2,1-2H3/b21-15+,22-16+
InChIKeyGGJIPEWHNKUNKB-YHARCJFQSA-N
MW411.44 g/mol
LogP5.22
Rot. Bonds7

About (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one (PubChem CID 52947928) has the molecular formula C23H26NO4P and a molecular weight of 411.44 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one
PubChem CID52947928
Molecular FormulaC23H26NO4P
Molecular Weight411.44 g/mol
Exact Mass411.16
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one
SMILESCCOP(=O)(OCC)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C23H26NO4P/c1-3-27-29(26,28-4-2)24-17-21(15-19-11-7-5-8-12-19)23(25)22(18-24)16-20-13-9-6-10-14-20/h5-16H,3-4,17-18H2,1-2H3/b21-15+,22-16+
InChIKeyGGJIPEWHNKUNKB-YHARCJFQSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one (CID 52947928) is (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one is CCOP(=O)(OCC)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one?
The InChIKey is GGJIPEWHNKUNKB-YHARCJFQSA-N. The full InChI is InChI=1S/C23H26NO4P/c1-3-27-29(26,28-4-2)24-17-21(15-19-11-7-5-8-12-19)23(25)22(18-24)16-20-13-9-6-10-14-20/h5-16H,3-4,17-18H2,1-2H3/b21-15+,22-16+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one has a molecular weight of 411.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphorylpiperidin-4-one is sourced from PubChem (CID 52947928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).