(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one

C29H25NO2 — CID 12046374

About (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one (PubChem CID 12046374) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
• PubChem CID: 12046374
• Molecular Formula: C29H25NO2
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.19
• IUPAC Name: (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
• SMILES: Cc1ccc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
• InChI: InChI=1S/C29H25NO2/c1-22-12-14-23(15-13-22)16-17-28(31)30-20-26(18-24-8-4-2-5-9-24)29(32)27(21-30)19-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3/b17-16+,26-18+,27-19+
• InChIKey: LMVDJLVGGWACCE-AMZOLZMWSA-N
• XLogP: 5.59
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one?

The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one (CID 12046374) is (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one.

What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one?

The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one is Cc1ccc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.

What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one?

The InChIKey is LMVDJLVGGWACCE-AMZOLZMWSA-N. The full InChI is InChI=1S/C29H25NO2/c1-22-12-14-23(15-13-22)16-17-28(31)30-20-26(18-24-8-4-2-5-9-24)29(32)27(21-30)19-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3/b17-16+,26-18+,27-19+.

What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one?

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one has a molecular weight of 419.52 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one is sourced from PubChem (CID 12046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).