(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

C15H15FN2O3 — CID 144530682

IUPAC(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(F)=C(C=C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C15H15FN2O3/c1-4-10(12(16)5-2)8-7-9-11-13(19)17-15(21)18(6-3)14(11)20/h4-5,7-9H,1-2,6H2,3H3,(H,17,19,21)/b8-7+,11-9+,12-10-
InChIKeyRFDBDTYLPLVRFS-CDIKDJIESA-N
MW290.29 g/mol
LogP2.16
Rot. Bonds5

About (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 144530682) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID144530682
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(F)=C(C=C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C15H15FN2O3/c1-4-10(12(16)5-2)8-7-9-11-13(19)17-15(21)18(6-3)14(11)20/h4-5,7-9H,1-2,6H2,3H3,(H,17,19,21)/b8-7+,11-9+,12-10-
InChIKeyRFDBDTYLPLVRFS-CDIKDJIESA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (CID 144530682) is (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is C=C/C(F)=C(C=C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O.
What is the InChIKey of (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RFDBDTYLPLVRFS-CDIKDJIESA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-4-10(12(16)5-2)8-7-9-11-13(19)17-15(21)18(6-3)14(11)20/h4-5,7-9H,1-2,6H2,3H3,(H,17,19,21)/b8-7+,11-9+,12-10-.
What are the key properties of (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 290.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144530682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).