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

C26H19Br2N3O6 — CID 126051014

IUPAC(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C26H19Br2N3O6/c1-14-3-6-20(9-15(14)2)30-25(33)21(24(32)29-26(30)34)11-17-10-18(27)12-22(28)23(17)37-13-16-4-7-19(8-5-16)31(35)36/h3-12H,13H2,1-2H3,(H,29,32,34)/b21-11+
InChIKeyWCKOAVOQLDQYFN-SRZZPIQSSA-N
MW629.26 g/mol
LogP5.98
Rot. Bonds6

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

(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126051014) has the molecular formula C26H19Br2N3O6 and a molecular weight of 629.26 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126051014
Molecular FormulaC26H19Br2N3O6
Molecular Weight629.26 g/mol
Exact Mass626.96
IUPAC Name(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C26H19Br2N3O6/c1-14-3-6-20(9-15(14)2)30-25(33)21(24(32)29-26(30)34)11-17-10-18(27)12-22(28)23(17)37-13-16-4-7-19(8-5-16)31(35)36/h3-12H,13H2,1-2H3,(H,29,32,34)/b21-11+
InChIKeyWCKOAVOQLDQYFN-SRZZPIQSSA-N
XLogP5.98
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.26
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126065040
(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-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126066598
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126059189
5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126053564
2-[2,4-dibromo-6-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126263670
(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)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126031129
2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126263594
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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532651

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 126051014) is (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1C.
What is the InChIKey of (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is WCKOAVOQLDQYFN-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H19Br2N3O6/c1-14-3-6-20(9-15(14)2)30-25(33)21(24(32)29-26(30)34)11-17-10-18(27)12-22(28)23(17)37-13-16-4-7-19(8-5-16)31(35)36/h3-12H,13H2,1-2H3,(H,29,32,34)/b21-11+.
What are the key properties of (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 629.26 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126051014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).