(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione

C14H9F2NO3 — CID 158441599

IUPAC(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione
SMILESO=C1CC(=O)/C(=C\C=C\c2c(F)cccc2F)C(=O)N1
InChIInChI=1S/C14H9F2NO3/c15-10-5-2-6-11(16)8(10)3-1-4-9-12(18)7-13(19)17-14(9)20/h1-6H,7H2,(H,17,19,20)/b3-1+,9-4+
InChIKeyMHLBQWDQNWRXJU-PTESOZBDSA-N
MW277.23 g/mol
LogP1.52
Rot. Bonds2

About (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione

(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione (PubChem CID 158441599) has the molecular formula C14H9F2NO3 and a molecular weight of 277.23 g/mol. Its IUPAC name is (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione.

Molecular Properties

Compound Name(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione
PubChem CID158441599
Molecular FormulaC14H9F2NO3
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione
SMILESO=C1CC(=O)/C(=C\C=C\c2c(F)cccc2F)C(=O)N1
InChIInChI=1S/C14H9F2NO3/c15-10-5-2-6-11(16)8(10)3-1-4-9-12(18)7-13(19)17-14(9)20/h1-6H,7H2,(H,17,19,20)/b3-1+,9-4+
InChIKeyMHLBQWDQNWRXJU-PTESOZBDSA-N
XLogP1.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione?
The IUPAC name of (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione (CID 158441599) is (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione.
What is the SMILES notation for (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione?
The canonical SMILES for (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione is O=C1CC(=O)/C(=C\C=C\c2c(F)cccc2F)C(=O)N1.
What is the InChIKey of (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione?
The InChIKey is MHLBQWDQNWRXJU-PTESOZBDSA-N. The full InChI is InChI=1S/C14H9F2NO3/c15-10-5-2-6-11(16)8(10)3-1-4-9-12(18)7-13(19)17-14(9)20/h1-6H,7H2,(H,17,19,20)/b3-1+,9-4+.
What are the key properties of (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione?
(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione has a molecular weight of 277.23 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione is sourced from PubChem (CID 158441599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).