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

C25H18Br2N2O5 — CID 126059189

IUPAC(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(COc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C25H18Br2N2O5/c1-14-2-4-15(5-3-14)13-34-22-16(10-17(26)12-21(22)27)11-20-23(31)28-25(33)29(24(20)32)18-6-8-19(30)9-7-18/h2-12,30H,13H2,1H3,(H,28,31,33)/b20-11+
InChIKeyAKYVQMADJUBKLO-RGVLZGJSSA-N
MW586.24 g/mol
LogP5.47
Rot. Bonds5

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

(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126059189) has the molecular formula C25H18Br2N2O5 and a molecular weight of 586.24 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126059189
Molecular FormulaC25H18Br2N2O5
Molecular Weight586.24 g/mol
Exact Mass583.96
IUPAC Name(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(COc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C25H18Br2N2O5/c1-14-2-4-15(5-3-14)13-34-22-16(10-17(26)12-21(22)27)11-20-23(31)28-25(33)29(24(20)32)18-6-8-19(30)9-7-18/h2-12,30H,13H2,1H3,(H,28,31,33)/b20-11+
InChIKeyAKYVQMADJUBKLO-RGVLZGJSSA-N
XLogP5.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.24
LogP ≤ 55.47
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)-1-(4-bromophenyl)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601544
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056793
4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126074116
(5E)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054248
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056505
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126052000
(5E)-5-[[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126267200
(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 126051014
(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053109
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5499229

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126059189) is (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(COc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AKYVQMADJUBKLO-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H18Br2N2O5/c1-14-2-4-15(5-3-14)13-34-22-16(10-17(26)12-21(22)27)11-20-23(31)28-25(33)29(24(20)32)18-6-8-19(30)9-7-18/h2-12,30H,13H2,1H3,(H,28,31,33)/b20-11+.
What are the key properties of (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 586.24 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126059189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).