(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C24H15Br2ClN2O4 — CID 126031129

IUPAC(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H15Br2ClN2O4/c25-16-9-15(21(20(26)11-16)33-13-14-5-2-1-3-6-14)10-19-22(30)28-24(32)29(23(19)31)18-8-4-7-17(27)12-18/h1-12H,13H2,(H,28,30,32)/b19-10+
InChIKeyDKMXWDKGIGFJLB-VXLYETTFSA-N
MW590.66 g/mol
LogP6.11
Rot. Bonds5

About (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126031129) has the molecular formula C24H15Br2ClN2O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126031129
Molecular FormulaC24H15Br2ClN2O4
Molecular Weight590.66 g/mol
Exact Mass587.91
IUPAC Name(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H15Br2ClN2O4/c25-16-9-15(21(20(26)11-16)33-13-14-5-2-1-3-6-14)10-19-22(30)28-24(32)29(23(19)31)18-8-4-7-17(27)12-18/h1-12H,13H2,(H,28,30,32)/b19-10+
InChIKeyDKMXWDKGIGFJLB-VXLYETTFSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.11
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)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126049531
(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050847
(5E)-5-[[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126074116
2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126269473
(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126066598
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055366
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
(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-(5-chloro-2-methylphenyl)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056310
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055047
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126059189

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126031129) is (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DKMXWDKGIGFJLB-VXLYETTFSA-N. The full InChI is InChI=1S/C24H15Br2ClN2O4/c25-16-9-15(21(20(26)11-16)33-13-14-5-2-1-3-6-14)10-19-22(30)28-24(32)29(23(19)31)18-8-4-7-17(27)12-18/h1-12H,13H2,(H,28,30,32)/b19-10+.
What are the key properties of (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 590.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126031129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).