2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide

C29H25BrN4O8 — CID 126256594

About 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126256594) has the molecular formula C29H25BrN4O8 and a molecular weight of 637.44 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126256594
• Molecular Formula: C29H25BrN4O8
• Molecular Weight: 637.44 g/mol
• Exact Mass: 636.09
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C29H25BrN4O8/c1-4-41-24-14-18(13-22(30)26(24)42-15-25(35)31-23-11-16(2)5-6-17(23)3)12-21-27(36)32-29(38)33(28(21)37)19-7-9-20(10-8-19)34(39)40/h5-14H,4,15H2,1-3H3,(H,31,35)(H,32,36,38)/b21-12-
• InChIKey: LIVBZWNMHLDQRM-MTJSOVHGSA-N
• XLogP: 5.06
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126256594) is 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C.

What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide?

The InChIKey is LIVBZWNMHLDQRM-MTJSOVHGSA-N. The full InChI is InChI=1S/C29H25BrN4O8/c1-4-41-24-14-18(13-22(30)26(24)42-15-25(35)31-23-11-16(2)5-6-17(23)3)12-21-27(36)32-29(38)33(28(21)37)19-7-9-20(10-8-19)34(39)40/h5-14H,4,15H2,1-3H3,(H,31,35)(H,32,36,38)/b21-12-.

What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide?

2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 637.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126256594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).