ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate

C27H26N2O5 — CID 45487015

IUPACethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C27H26N2O5/c1-2-34-26(32)17-28-24(30)13-14-25(31)29-18-22(15-20-9-5-3-6-10-20)27(33)23(19-29)16-21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3,(H,28,30)/b14-13-,22-15+,23-16+
InChIKeyLOTBSJHRXJPYDK-FDGQHLOUSA-N
MW458.51 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate (PubChem CID 45487015) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate
PubChem CID45487015
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Nameethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C27H26N2O5/c1-2-34-26(32)17-28-24(30)13-14-25(31)29-18-22(15-20-9-5-3-6-10-20)27(33)23(19-29)16-21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3,(H,28,30)/b14-13-,22-15+,23-16+
InChIKeyLOTBSJHRXJPYDK-FDGQHLOUSA-N
XLogP2.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate with MolForge

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Related Compounds

1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl-methylene)-, ethyl ester
CID 5388001
4-Piperidinone,5-bis(phenylmethylene)-, monohydrochloride
CID 5388500
2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylacrylamide
CID 2190798
ethyl 2-[2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamido]acetate
CID 16832811
ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 45487038
2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate
CID 56673413
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate
CID 127038922
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
CID 127040867
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate
CID 127040868
[(2R)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate
CID 127042908
Ethyl (e,e)-3,5-dibenzylidene-4-oxo-1-piperidineacetate
CID 129839387
Ethyl 3,5-dibenzylidene-4-oxo-1-piperidinecarboxylate
CID 6338688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate (CID 45487015) is ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is LOTBSJHRXJPYDK-FDGQHLOUSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-34-26(32)17-28-24(30)13-14-25(31)29-18-22(15-20-9-5-3-6-10-20)27(33)23(19-29)16-21-11-7-4-8-12-21/h3-16H,2,17-19H2,1H3,(H,28,30)/b14-13-,22-15+,23-16+.
What are the key properties of ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 458.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 45487015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).