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

C20H18N2O5 — CID 2293976

IUPAC5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-13-5-7-15(8-6-13)26-9-10-27-16-4-2-3-14(11-16)12-17-18(23)21-20(25)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyQCQXOITVFPKAFQ-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.20
Rot. Bonds6

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

5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2293976) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2293976
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-13-5-7-15(8-6-13)26-9-10-27-16-4-2-3-14(11-16)12-17-18(23)21-20(25)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyQCQXOITVFPKAFQ-UHFFFAOYSA-N
XLogP2.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
Mls000736959
CID 5285333
5-{[4-(benzyloxy)phenyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2851123
5-[[4-(4-Cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432862
5-Benzyloxybenzylbarbituric acid
CID 192294
5-{3-ethoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1330651
ethyl [(2-{2-methoxy-4-[(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}ethyl)sulfanyl]acetate
CID 2191420
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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2293976) is 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1.
What is the InChIKey of 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QCQXOITVFPKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-5-7-15(8-6-13)26-9-10-27-16-4-2-3-14(11-16)12-17-18(23)21-20(25)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 366.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2293976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).