(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H15Br2ClN2O5 — CID 126251220

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C20H15Br2ClN2O5/c1-3-30-14-8-10(15(21)16(22)17(14)26)7-11-18(27)24-20(29)25(19(11)28)13-6-4-5-12(23)9(13)2/h4-8,26H,3H2,1-2H3,(H,24,27,29)/b11-7+
InChIKeyMLQYNYPWAFBNHX-YRNVUSSQSA-N
MW558.61 g/mol
LogP4.94
Rot. Bonds4

About (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126251220) has the molecular formula C20H15Br2ClN2O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126251220
Molecular FormulaC20H15Br2ClN2O5
Molecular Weight558.61 g/mol
Exact Mass555.90
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C20H15Br2ClN2O5/c1-3-30-14-8-10(15(21)16(22)17(14)26)7-11-18(27)24-20(29)25(19(11)28)13-6-4-5-12(23)9(13)2/h4-8,26H,3H2,1-2H3,(H,24,27,29)/b11-7+
InChIKeyMLQYNYPWAFBNHX-YRNVUSSQSA-N
XLogP4.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.94
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

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126239650
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179499
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137129140
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126253089
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126265485
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110127
2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126229880
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126072509
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126251220) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c(Br)c(Br)c1O.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MLQYNYPWAFBNHX-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H15Br2ClN2O5/c1-3-30-14-8-10(15(21)16(22)17(14)26)7-11-18(27)24-20(29)25(19(11)28)13-6-4-5-12(23)9(13)2/h4-8,26H,3H2,1-2H3,(H,24,27,29)/b11-7+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 558.61 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126251220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).