(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C23H22Br2N2O5 — CID 126054123

IUPAC(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C2=O)cc1
InChIInChI=1S/C23H22Br2N2O5/c1-4-31-16-7-5-15(6-8-16)27-22(29)17(21(28)26-23(27)30)9-14-10-18(24)20(19(25)11-14)32-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,26,28,30)/b17-9+
InChIKeyQBLAZJGYWPYSGR-RQZCQDPDSA-N
MW566.25 g/mol
LogP5.31
Rot. Bonds7

About (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126054123) has the molecular formula C23H22Br2N2O5 and a molecular weight of 566.25 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126054123
Molecular FormulaC23H22Br2N2O5
Molecular Weight566.25 g/mol
Exact Mass563.99
IUPAC Name(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C2=O)cc1
InChIInChI=1S/C23H22Br2N2O5/c1-4-31-16-7-5-15(6-8-16)27-22(29)17(21(28)26-23(27)30)9-14-10-18(24)20(19(25)11-14)32-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,26,28,30)/b17-9+
InChIKeyQBLAZJGYWPYSGR-RQZCQDPDSA-N
XLogP5.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.25
LogP ≤ 55.31
H-Bond Donors ≤ 51
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)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050632
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053555
[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126075115
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055997
5-[(4-ethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1359018
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126271140
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034
2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126275036
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050546
4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126078715
5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051403

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126054123) is (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(C)C)c(Br)c3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QBLAZJGYWPYSGR-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H22Br2N2O5/c1-4-31-16-7-5-15(6-8-16)27-22(29)17(21(28)26-23(27)30)9-14-10-18(24)20(19(25)11-14)32-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,26,28,30)/b17-9+.
What are the key properties of (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 566.25 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126054123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).