ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate

C26H25NO3 — CID 1283579

IUPACethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1
InChIInChI=1S/C26H25NO3/c1-2-30-26(29)27-19-23(17-9-15-21-11-5-3-6-12-21)25(28)24(20-27)18-10-16-22-13-7-4-8-14-22/h3-18H,2,19-20H2,1H3
InChIKeyNWBSQXMNQUHANJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.31
Rot. Bonds5

About ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate

ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate (PubChem CID 1283579) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate
PubChem CID1283579
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Nameethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1
InChIInChI=1S/C26H25NO3/c1-2-30-26(29)27-19-23(17-9-15-21-11-5-3-6-12-21)25(28)24(20-27)18-10-16-22-13-7-4-8-14-22/h3-18H,2,19-20H2,1H3
InChIKeyNWBSQXMNQUHANJ-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.31
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

2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
CID 92528618
(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67027154
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate (CID 1283579) is ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate is CCOC(=O)N1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1.
What is the InChIKey of ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate?
The InChIKey is NWBSQXMNQUHANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-2-30-26(29)27-19-23(17-9-15-21-11-5-3-6-12-21)25(28)24(20-27)18-10-16-22-13-7-4-8-14-22/h3-18H,2,19-20H2,1H3.
What are the key properties of ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate?
ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 1283579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).