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

C19H15BrN2O5 — CID 5343404

IUPAC(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C19H15BrN2O5/c1-10-4-3-5-12(6-10)22-18(25)13(17(24)21-19(22)26)7-11-8-14(20)16(23)15(9-11)27-2/h3-9,23H,1-2H3,(H,21,24,26)/b13-7+
InChIKeyYZNFFIKBLIQPDY-NTUHNPAUSA-N
MW431.24 g/mol
LogP3.14
Rot. Bonds3

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

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5343404) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5343404
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C19H15BrN2O5/c1-10-4-3-5-12(6-10)22-18(25)13(17(24)21-19(22)26)7-11-8-14(20)16(23)15(9-11)27-2/h3-9,23H,1-2H3,(H,21,24,26)/b13-7+
InChIKeyYZNFFIKBLIQPDY-NTUHNPAUSA-N
XLogP3.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4656037
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
5-[(3,4-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1356548
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6757844
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
(5E)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095840
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 5343404) is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YZNFFIKBLIQPDY-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-10-4-3-5-12(6-10)22-18(25)13(17(24)21-19(22)26)7-11-8-14(20)16(23)15(9-11)27-2/h3-9,23H,1-2H3,(H,21,24,26)/b13-7+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 431.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5343404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).