5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C16H14Br2N2O4 — CID 5172924

IUPAC5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cc(Br)c(OCC)c(Br)c2)C1=O
InChIInChI=1S/C16H14Br2N2O4/c1-3-5-20-15(22)10(14(21)19-16(20)23)6-9-7-11(17)13(24-4-2)12(18)8-9/h3,6-8H,1,4-5H2,2H3,(H,19,21,23)
InChIKeyPICVUSFCNANIDJ-UHFFFAOYSA-N
MW458.11 g/mol
LogP3.26
Rot. Bonds5

About 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 5172924) has the molecular formula C16H14Br2N2O4 and a molecular weight of 458.11 g/mol. Its IUPAC name is 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID5172924
Molecular FormulaC16H14Br2N2O4
Molecular Weight458.11 g/mol
Exact Mass455.93
IUPAC Name5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cc(Br)c(OCC)c(Br)c2)C1=O
InChIInChI=1S/C16H14Br2N2O4/c1-3-5-20-15(22)10(14(21)19-16(20)23)6-9-7-11(17)13(24-4-2)12(18)8-9/h3,6-8H,1,4-5H2,2H3,(H,19,21,23)
InChIKeyPICVUSFCNANIDJ-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 53.26
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': 'isolated_alkene', '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-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132915
5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4116785
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126201670
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2236164
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126195898
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3490206
(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124533579
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 5172924) is 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(=Cc2cc(Br)c(OCC)c(Br)c2)C1=O.
What is the InChIKey of 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PICVUSFCNANIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O4/c1-3-5-20-15(22)10(14(21)19-16(20)23)6-9-7-11(17)13(24-4-2)12(18)8-9/h3,6-8H,1,4-5H2,2H3,(H,19,21,23).
What are the key properties of 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 458.11 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5172924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).