(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal

C28H28N2O9 — CID 161216352

IUPAC(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal
SMILESCCN1C(=O)CC(=O)/C(=C\C=C\c2ccco2)C1=O.CCN1C(=O)CC(=O)CC1=O.O=C/C=C/c1ccco1
InChIInChI=1S/C14H13NO4.C7H9NO3.C7H6O2/c1-2-15-13(17)9-12(16)11(14(15)18)7-3-5-10-6-4-8-19-10;1-2-8-6(10)3-5(9)4-7(8)11;8-5-1-3-7-4-2-6-9-7/h3-8H,2,9H2,1H3;2-4H2,1H3;1-6H/b5-3+,11-7+;;3-1+
InChIKeyUWXNGTGECWJFDU-YONKPIJHSA-N
MW536.54 g/mol
LogP2.78
Rot. Bonds6

About (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal

(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal (PubChem CID 161216352) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal.

Molecular Properties

Compound Name(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal
PubChem CID161216352
Molecular FormulaC28H28N2O9
Molecular Weight536.54 g/mol
Exact Mass536.18
IUPAC Name(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal
SMILESCCN1C(=O)CC(=O)/C(=C\C=C\c2ccco2)C1=O.CCN1C(=O)CC(=O)CC1=O.O=C/C=C/c1ccco1
InChIInChI=1S/C14H13NO4.C7H9NO3.C7H6O2/c1-2-15-13(17)9-12(16)11(14(15)18)7-3-5-10-6-4-8-19-10;1-2-8-6(10)3-5(9)4-7(8)11;8-5-1-3-7-4-2-6-9-7/h3-8H,2,9H2,1H3;2-4H2,1H3;1-6H/b5-3+,11-7+;;3-1+
InChIKeyUWXNGTGECWJFDU-YONKPIJHSA-N
XLogP2.78
TPSA152.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal with MolForge

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Related Compounds

(3E)-1-ethyl-3-[(E)-3-phenylprop-2-enylidene]piperidine-2,4,6-trione
CID 158880199
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1491241
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 4264941
1-[(E)-3-(furan-2-yl)prop-2-enylidene]-7-methyl-3,4-dihydronaphthalen-2-one
CID 134489869
5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 883337
(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545623
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
1-butyl-3-(3-chloropropyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4279308

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal?
The IUPAC name of (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal (CID 161216352) is (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal.
What is the SMILES notation for (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal?
The canonical SMILES for (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal is CCN1C(=O)CC(=O)/C(=C\C=C\c2ccco2)C1=O.CCN1C(=O)CC(=O)CC1=O.O=C/C=C/c1ccco1.
What is the InChIKey of (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal?
The InChIKey is UWXNGTGECWJFDU-YONKPIJHSA-N. The full InChI is InChI=1S/C14H13NO4.C7H9NO3.C7H6O2/c1-2-15-13(17)9-12(16)11(14(15)18)7-3-5-10-6-4-8-19-10;1-2-8-6(10)3-5(9)4-7(8)11;8-5-1-3-7-4-2-6-9-7/h3-8H,2,9H2,1H3;2-4H2,1H3;1-6H/b5-3+,11-7+;;3-1+.
What are the key properties of (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal?
(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal has a molecular weight of 536.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal is sourced from PubChem (CID 161216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).