ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C25H24Br2N2O8 — CID 124601034

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

ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 124601034) has the molecular formula C25H24Br2N2O8 and a molecular weight of 640.28 g/mol. Its IUPAC name is ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 124601034
• Molecular Formula: C25H24Br2N2O8
• Molecular Weight: 640.28 g/mol
• Exact Mass: 637.99
• IUPAC Name: ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1Br
• InChI: InChI=1S/C25H24Br2N2O8/c1-4-34-15-7-8-20(35-5-2)19(12-15)29-24(32)16(23(31)28-25(29)33)9-14-10-17(26)22(18(27)11-14)37-13-21(30)36-6-3/h7-12H,4-6,13H2,1-3H3,(H,28,31,33)/b16-9+
• InChIKey: CHWTXXWOCVLUPV-CXUHLZMHSA-N
• XLogP: 4.62
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.28
LogP ≤ 5	4.62
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-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 124601034) is ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1Br.

What is the InChIKey of ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is CHWTXXWOCVLUPV-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H24Br2N2O8/c1-4-34-15-7-8-20(35-5-2)19(12-15)29-24(32)16(23(31)28-25(29)33)9-14-10-17(26)22(18(27)11-14)37-13-21(30)36-6-3/h7-12H,4-6,13H2,1-3H3,(H,28,31,33)/b16-9+.

What are the key properties of ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 640.28 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124601034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).