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

C17H20N2O5 — CID 5338147

IUPAC(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)ccc1O
InChIInChI=1S/C17H20N2O5/c1-5-24-13-9-10(6-7-12(13)20)8-11-14(21)18-16(23)19(15(11)22)17(2,3)4/h6-9,20H,5H2,1-4H3,(H,18,21,23)/b11-8+
InChIKeyZTAOSBSMVITRRG-DHZHZOJOSA-N
MW332.36 g/mol
LogP2.05
Rot. Bonds3

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

(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5338147) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5338147
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)ccc1O
InChIInChI=1S/C17H20N2O5/c1-5-24-13-9-10(6-7-12(13)20)8-11-14(21)18-16(23)19(15(11)22)17(2,3)4/h6-9,20H,5H2,1-4H3,(H,18,21,23)/b11-8+
InChIKeyZTAOSBSMVITRRG-DHZHZOJOSA-N
XLogP2.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6741042
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5415665
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6842601
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2904109
3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 50887631
1-(4-ethylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614826
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6520407
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872

Frequently Asked Questions

What is the IUPAC name of (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5338147) is (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)ccc1O.
What is the InChIKey of (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZTAOSBSMVITRRG-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-24-13-9-10(6-7-12(13)20)8-11-14(21)18-16(23)19(15(11)22)17(2,3)4/h6-9,20H,5H2,1-4H3,(H,18,21,23)/b11-8+.
What are the key properties of (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 332.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5338147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).