(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide

C29H24N2O3 — CID 12046752

IUPAC(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccccc1
InChIInChI=1S/C29H24N2O3/c32-27(30-26-14-8-3-9-15-26)16-17-28(33)31-20-24(18-22-10-4-1-5-11-22)29(34)25(21-31)19-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,32)/b17-16+,24-18+,25-19+
InChIKeyCQVQWHYADZWSIO-GPYHVJMRSA-N
MW448.52 g/mol
LogP4.76
Rot. Bonds5

About (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide

(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide (PubChem CID 12046752) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide
PubChem CID12046752
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccccc1
InChIInChI=1S/C29H24N2O3/c32-27(30-26-14-8-3-9-15-26)16-17-28(33)31-20-24(18-22-10-4-1-5-11-22)29(34)25(21-31)19-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,32)/b17-16+,24-18+,25-19+
InChIKeyCQVQWHYADZWSIO-GPYHVJMRSA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The IUPAC name of (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide (CID 12046752) is (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The canonical SMILES for (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide is O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccccc1.
What is the InChIKey of (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The InChIKey is CQVQWHYADZWSIO-GPYHVJMRSA-N. The full InChI is InChI=1S/C29H24N2O3/c32-27(30-26-14-8-3-9-15-26)16-17-28(33)31-20-24(18-22-10-4-1-5-11-22)29(34)25(21-31)19-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,32)/b17-16+,24-18+,25-19+.
What are the key properties of (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide?
(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide has a molecular weight of 448.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-2-enamide is sourced from PubChem (CID 12046752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).