ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate

C21H15BrCl2N2O6 — CID 21169093

About ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate

ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate (PubChem CID 21169093) has the molecular formula C21H15BrCl2N2O6 and a molecular weight of 542.17 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
• PubChem CID: 21169093
• Molecular Formula: C21H15BrCl2N2O6
• Molecular Weight: 542.17 g/mol
• Exact Mass: 539.95
• IUPAC Name: ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C21H15BrCl2N2O6/c1-2-31-17(27)10-32-18-15(23)8-11(9-16(18)24)7-14-19(28)25-21(30)26(20(14)29)13-5-3-12(22)4-6-13/h3-9H,2,10H2,1H3,(H,25,28,30)/b14-7-
• InChIKey: SATUDUAOLKHNDF-AUWJEWJLSA-N
• XLogP: 4.36
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate (CID 21169093) is ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl.

What is the InChIKey of ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The InChIKey is SATUDUAOLKHNDF-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H15BrCl2N2O6/c1-2-31-17(27)10-32-18-15(23)8-11(9-16(18)24)7-14-19(28)25-21(30)26(20(14)29)13-5-3-12(22)4-6-13/h3-9H,2,10H2,1H3,(H,25,28,30)/b14-7-.

What are the key properties of ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate has a molecular weight of 542.17 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate is sourced from PubChem (CID 21169093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).