5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C13H11FN2O5 — CID 129279555

IUPAC5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(O)c(C=C2C(=O)NC(=O)NC2=O)cc1F
InChIInChI=1S/C13H11FN2O5/c1-2-21-10-5-9(17)6(4-8(10)14)3-7-11(18)15-13(20)16-12(7)19/h3-5,17H,2H2,1H3,(H2,15,16,18,19,20)
InChIKeyGYEPSFPSMPODFZ-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.68
Rot. Bonds3

About 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 129279555) has the molecular formula C13H11FN2O5 and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID129279555
Molecular FormulaC13H11FN2O5
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(O)c(C=C2C(=O)NC(=O)NC2=O)cc1F
InChIInChI=1S/C13H11FN2O5/c1-2-21-10-5-9(17)6(4-8(10)14)3-7-11(18)15-13(20)16-12(7)19/h3-5,17H,2H2,1H3,(H2,15,16,18,19,20)
InChIKeyGYEPSFPSMPODFZ-UHFFFAOYSA-N
XLogP0.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 129279555) is 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(O)c(C=C2C(=O)NC(=O)NC2=O)cc1F.
What is the InChIKey of 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GYEPSFPSMPODFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5/c1-2-21-10-5-9(17)6(4-8(10)14)3-7-11(18)15-13(20)16-12(7)19/h3-5,17H,2H2,1H3,(H2,15,16,18,19,20).
What are the key properties of 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 294.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-5-fluoro-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 129279555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).