(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one

C25H27NO5S — CID 127032826

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO5S/c1-31-13-15-32(29,30)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+
InChIKeyARBRAEVAQMTBLM-LKNRODPVSA-N
MW453.56 g/mol
LogP3.02
Rot. Bonds8

About (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one (PubChem CID 127032826) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
PubChem CID127032826
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO5S/c1-31-13-15-32(29,30)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+
InChIKeyARBRAEVAQMTBLM-LKNRODPVSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one (CID 127032826) is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one is COCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The InChIKey is ARBRAEVAQMTBLM-LKNRODPVSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-31-13-15-32(29,30)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one has a molecular weight of 453.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 127032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).