(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C14H12Cl2N2O4 — CID 2236164

IUPAC(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18(2)13(8)20/h4-6H,3H2,1-2H3,(H,17,19,21)/b8-4+
InChIKeyJUUZWTHRHMQKCL-XBXARRHUSA-N
MW343.17 g/mol
LogP2.48
Rot. Bonds3

About (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 2236164) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID2236164
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18(2)13(8)20/h4-6H,3H2,1-2H3,(H,17,19,21)/b8-4+
InChIKeyJUUZWTHRHMQKCL-XBXARRHUSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126242522
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2173848
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5172924
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237163

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 2236164) is (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1Cl.
What is the InChIKey of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JUUZWTHRHMQKCL-XBXARRHUSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18(2)13(8)20/h4-6H,3H2,1-2H3,(H,17,19,21)/b8-4+.
What are the key properties of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 343.17 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2236164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).