(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C18H12Br2N2O5 — CID 126050057

IUPAC(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br
InChIInChI=1S/C18H12Br2N2O5/c1-27-15-13(19)7-9(8-14(15)20)6-12-16(24)21-18(26)22(17(12)25)10-2-4-11(23)5-3-10/h2-8,23H,1H3,(H,21,24,26)/b12-6+
InChIKeySJMSFNYYYNNMOJ-WUXMJOGZSA-N
MW496.11 g/mol
LogP3.59
Rot. Bonds3

About (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126050057) has the molecular formula C18H12Br2N2O5 and a molecular weight of 496.11 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126050057
Molecular FormulaC18H12Br2N2O5
Molecular Weight496.11 g/mol
Exact Mass493.91
IUPAC Name(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br
InChIInChI=1S/C18H12Br2N2O5/c1-27-15-13(19)7-9(8-14(15)20)6-12-16(24)21-18(26)22(17(12)25)10-2-4-11(23)5-3-10/h2-8,23H,1H3,(H,21,24,26)/b12-6+
InChIKeySJMSFNYYYNNMOJ-WUXMJOGZSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.11
LogP ≤ 53.59
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-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056793
(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053109
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396424
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126230788
5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 126055623
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601544
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590
2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268113
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-[2-bromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126260966
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126050057) is (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SJMSFNYYYNNMOJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H12Br2N2O5/c1-27-15-13(19)7-9(8-14(15)20)6-12-16(24)21-18(26)22(17(12)25)10-2-4-11(23)5-3-10/h2-8,23H,1H3,(H,21,24,26)/b12-6+.
What are the key properties of (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 496.11 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).