ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C21H19BrN2O8 — CID 126378828

About ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126378828) has the molecular formula C21H19BrN2O8 and a molecular weight of 507.29 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126378828
• Molecular Formula: C21H19BrN2O8
• Molecular Weight: 507.29 g/mol
• Exact Mass: 506.03
• IUPAC Name: ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC
• InChI: InChI=1S/C21H19BrN2O8/c1-3-30-17(25)11-32-18-15(22)8-12(9-16(18)29-2)7-14-19(26)23-21(28)24(20(14)27)10-13-5-4-6-31-13/h4-9H,3,10-11H2,1-2H3,(H,23,26,28)/b14-7+
• InChIKey: ZGHRCGPXSZKBEY-VGOFMYFVSA-N
• XLogP: 2.65
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.29
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126378828) is ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is ZGHRCGPXSZKBEY-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H19BrN2O8/c1-3-30-17(25)11-32-18-15(22)8-12(9-16(18)29-2)7-14-19(26)23-21(28)24(20(14)27)10-13-5-4-6-31-13/h4-9H,3,10-11H2,1-2H3,(H,23,26,28)/b14-7+.

What are the key properties of ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 507.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126378828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).