(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one

C26H21Cl2NO — CID 6265878

IUPAC(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO/c27-24-10-6-19(7-11-24)14-22-17-29(16-21-4-2-1-3-5-21)18-23(26(22)30)15-20-8-12-25(28)13-9-20/h1-15H,16-18H2/b22-14+,23-15+
InChIKeyOSUWILFLOHLUFU-HOFJZWJUSA-N
MW434.37 g/mol
LogP6.55
Rot. Bonds4

About (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one (PubChem CID 6265878) has the molecular formula C26H21Cl2NO and a molecular weight of 434.37 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
PubChem CID6265878
Molecular FormulaC26H21Cl2NO
Molecular Weight434.37 g/mol
Exact Mass433.10
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO/c27-24-10-6-19(7-11-24)14-22-17-29(16-21-4-2-1-3-5-21)18-23(26(22)30)15-20-8-12-25(28)13-9-20/h1-15H,16-18H2/b22-14+,23-15+
InChIKeyOSUWILFLOHLUFU-HOFJZWJUSA-N
XLogP6.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one (CID 6265878) is (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(Cl)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The InChIKey is OSUWILFLOHLUFU-HOFJZWJUSA-N. The full InChI is InChI=1S/C26H21Cl2NO/c27-24-10-6-19(7-11-24)14-22-17-29(16-21-4-2-1-3-5-21)18-23(26(22)30)15-20-8-12-25(28)13-9-20/h1-15H,16-18H2/b22-14+,23-15+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one has a molecular weight of 434.37 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 6265878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).