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

C26H20BrFN2O5 — CID 124532531

IUPAC(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H20BrFN2O5/c1-15-3-5-16(6-4-15)14-35-23-21(27)12-17(13-22(23)34-2)11-20-24(31)29-26(33)30(25(20)32)19-9-7-18(28)8-10-19/h3-13H,14H2,1-2H3,(H,29,31,33)/b20-11+
InChIKeyGTLRKYBIZXSUAA-RGVLZGJSSA-N
MW539.36 g/mol
LogP5.15
Rot. Bonds6

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

(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532531) has the molecular formula C26H20BrFN2O5 and a molecular weight of 539.36 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124532531
Molecular FormulaC26H20BrFN2O5
Molecular Weight539.36 g/mol
Exact Mass538.05
IUPAC Name(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H20BrFN2O5/c1-15-3-5-16(6-4-15)14-35-23-21(27)12-17(13-22(23)34-2)11-20-24(31)29-26(33)30(25(20)32)19-9-7-18(28)8-10-19/h3-13H,14H2,1-2H3,(H,29,31,33)/b20-11+
InChIKeyGTLRKYBIZXSUAA-RGVLZGJSSA-N
XLogP5.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 55.15
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)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532477
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601544
(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601644
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124601262
(5E)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126055050
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637
[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082498
(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533520
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532606
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2925789
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-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3127596

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532531) is (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GTLRKYBIZXSUAA-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H20BrFN2O5/c1-15-3-5-16(6-4-15)14-35-23-21(27)12-17(13-22(23)34-2)11-20-24(31)29-26(33)30(25(20)32)19-9-7-18(28)8-10-19/h3-13H,14H2,1-2H3,(H,29,31,33)/b20-11+.
What are the key properties of (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 539.36 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).