ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate

C22H21NO3 — CID 5388001

IUPACethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)23-15-19(13-17-9-5-3-6-10-17)21(24)20(16-23)14-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3/b19-13+,20-14+
InChIKeyDJIOYGAIBLADNB-IWGRKNQJSA-N
MW347.41 g/mol
LogP4.19
Rot. Bonds3

About ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate

ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate (PubChem CID 5388001) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
PubChem CID5388001
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)23-15-19(13-17-9-5-3-6-10-17)21(24)20(16-23)14-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3/b19-13+,20-14+
InChIKeyDJIOYGAIBLADNB-IWGRKNQJSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
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 ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate (CID 5388001) is ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The InChIKey is DJIOYGAIBLADNB-IWGRKNQJSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-26-22(25)23-15-19(13-17-9-5-3-6-10-17)21(24)20(16-23)14-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3/b19-13+,20-14+.
What are the key properties of ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 5388001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).