(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione

C21H18Br2N2O5 — CID 124531350

IUPAC(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C21H18Br2N2O5/c1-4-30-18-16(23)9-12(10-17(18)29-3)8-14-19(26)24-21(28)25(20(14)27)13-5-6-15(22)11(2)7-13/h5-10H,4H2,1-3H3,(H,24,26,28)/b14-8+
InChIKeyHBISTEZSPFTHEH-RIYZIHGNSA-N
MW538.19 g/mol
LogP4.59
Rot. Bonds5

About (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124531350) has the molecular formula C21H18Br2N2O5 and a molecular weight of 538.19 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124531350
Molecular FormulaC21H18Br2N2O5
Molecular Weight538.19 g/mol
Exact Mass535.96
IUPAC Name(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C21H18Br2N2O5/c1-4-30-18-16(23)9-12(10-17(18)29-3)8-14-19(26)24-21(28)25(20(14)27)13-5-6-15(22)11(2)7-13/h5-10H,4H2,1-3H3,(H,24,26,28)/b14-8+
InChIKeyHBISTEZSPFTHEH-RIYZIHGNSA-N
XLogP4.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.19
LogP ≤ 54.59
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

1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883248
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255745
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153115
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532531
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4656037
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
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
2-[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385980

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 124531350) is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is HBISTEZSPFTHEH-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H18Br2N2O5/c1-4-30-18-16(23)9-12(10-17(18)29-3)8-14-19(26)24-21(28)25(20(14)27)13-5-6-15(22)11(2)7-13/h5-10H,4H2,1-3H3,(H,24,26,28)/b14-8+.
What are the key properties of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 538.19 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).