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

C21H17BrCl2N2O4 — CID 126050632

IUPAC(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O4/c1-11(2)10-30-18-16(23)8-12(9-17(18)24)7-15-19(27)25-21(29)26(20(15)28)14-5-3-13(22)4-6-14/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b15-7+
InChIKeyUHRJFNKROUIFSI-VIZOYTHASA-N
MW512.19 g/mol
LogP5.46
Rot. Bonds5

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126050632) has the molecular formula C21H17BrCl2N2O4 and a molecular weight of 512.19 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126050632
Molecular FormulaC21H17BrCl2N2O4
Molecular Weight512.19 g/mol
Exact Mass509.97
IUPAC Name(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H17BrCl2N2O4/c1-11(2)10-30-18-16(23)8-12(9-17(18)24)7-15-19(27)25-21(29)26(20(15)28)14-5-3-13(22)4-6-14/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b15-7+
InChIKeyUHRJFNKROUIFSI-VIZOYTHASA-N
XLogP5.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.19
LogP ≤ 55.46
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-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050546
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055997
ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 21169093
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051833
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 124533380
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601555
(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98208449
5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126053554
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533381
ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 124533408
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126050632) is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl.
What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UHRJFNKROUIFSI-VIZOYTHASA-N. The full InChI is InChI=1S/C21H17BrCl2N2O4/c1-11(2)10-30-18-16(23)8-12(9-17(18)24)7-15-19(27)25-21(29)26(20(15)28)14-5-3-13(22)4-6-14/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b15-7+.
What are the key properties of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 512.19 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).