tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

C26H29NO3 — CID 162394825

IUPACtert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO3/c1-18-6-10-20(11-7-18)14-22-16-27(25(29)30-26(3,4)5)17-23(24(22)28)15-21-12-8-19(2)9-13-21/h6-15H,16-17H2,1-5H3/b22-14+,23-15+
InChIKeyFOCFOQBZNGEOSR-HOFJZWJUSA-N
MW403.52 g/mol
LogP5.59
Rot. Bonds2

About tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate

tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 162394825) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID162394825
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Nametert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO3/c1-18-6-10-20(11-7-18)14-22-16-27(25(29)30-26(3,4)5)17-23(24(22)28)15-21-12-8-19(2)9-13-21/h6-15H,16-17H2,1-5H3/b22-14+,23-15+
InChIKeyFOCFOQBZNGEOSR-HOFJZWJUSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.59
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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Related Compounds

tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 155564477
tert-butyl (3E,5E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 162394976
tert-butyl (3E,5E)-3,5-bis[(2,6-dimethylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162395339
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
CID 12046374
(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
CID 59006400
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 162394825) is tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is Cc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is FOCFOQBZNGEOSR-HOFJZWJUSA-N. The full InChI is InChI=1S/C26H29NO3/c1-18-6-10-20(11-7-18)14-22-16-27(25(29)30-26(3,4)5)17-23(24(22)28)15-21-12-8-19(2)9-13-21/h6-15H,16-17H2,1-5H3/b22-14+,23-15+.
What are the key properties of tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate?
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 162394825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).