5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C17H12N2O4 — CID 4581326

IUPAC5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C17H12N2O4/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)
InChIKeyYNPOPDBTLJFFRF-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.23
Rot. Bonds3

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

5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4581326) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4581326
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C17H12N2O4/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)
InChIKeyYNPOPDBTLJFFRF-UHFFFAOYSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

5-(4-Methoxybenzylidene)barbituric acid
CID 39492
(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 767276
5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione
CID 1836
5-{[4-(benzyloxy)phenyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2851123
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
5-[[4-(4-Cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432862
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
5-(4-((4-methoxyphenoxy)methyl)benzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2278090
5-{3-[2-(3,5-dimethylphenoxy)ethoxy]benzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2278197
5-{3-[2-(2,4-dimethylphenoxy)ethoxy]benzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2278522
5-[3-(2-phenoxyethoxy)benzylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2293772
5-{3-[2-(4-methylphenoxy)ethoxy]benzylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2293976

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4581326) is 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YNPOPDBTLJFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22).
What are the key properties of 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 308.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).