2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C21H17Br2N3O6 — CID 126275036

IUPAC2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(N)=O)C2=O)cc1
InChIInChI=1S/C21H17Br2N3O6/c1-2-31-14-5-3-13(4-6-14)26-20(29)15(19(28)25-21(26)30)8-11-7-12(22)9-16(23)18(11)32-10-17(24)27/h3-9H,2,10H2,1H3,(H2,24,27)(H,25,28,30)/b15-8+
InChIKeyYVAHLZFSVBHHAF-OVCLIPMQSA-N
MW567.19 g/mol
LogP3.14
Rot. Bonds7

About 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126275036) has the molecular formula C21H17Br2N3O6 and a molecular weight of 567.19 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126275036
Molecular FormulaC21H17Br2N3O6
Molecular Weight567.19 g/mol
Exact Mass564.95
IUPAC Name2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(N)=O)C2=O)cc1
InChIInChI=1S/C21H17Br2N3O6/c1-2-31-14-5-3-13(4-6-14)26-20(29)15(19(28)25-21(26)30)8-11-7-12(22)9-16(23)18(11)32-10-17(24)27/h3-9H,2,10H2,1H3,(H2,24,27)(H,25,28,30)/b15-8+
InChIKeyYVAHLZFSVBHHAF-OVCLIPMQSA-N
XLogP3.14
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.19
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126260892
2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126269473
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034
2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126263594
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055997
(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050847
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052228
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
2-[2-bromo-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223778
2-[2,4-dibromo-6-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126267200
2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126277840
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126275036) is 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(N)=O)C2=O)cc1.
What is the InChIKey of 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is YVAHLZFSVBHHAF-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H17Br2N3O6/c1-2-31-14-5-3-13(4-6-14)26-20(29)15(19(28)25-21(26)30)8-11-7-12(22)9-16(23)18(11)32-10-17(24)27/h3-9H,2,10H2,1H3,(H2,24,27)(H,25,28,30)/b15-8+.
What are the key properties of 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 567.19 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126275036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).