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

C26H20N4O8 — CID 126070121

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

2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126070121) has the molecular formula C26H20N4O8 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126070121
• Molecular Formula: C26H20N4O8
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20N4O8/c1-37-22-13-16(12-20-24(32)28-26(34)29(25(20)33)18-7-3-2-4-8-18)10-11-21(22)38-15-23(31)27-17-6-5-9-19(14-17)30(35)36/h2-14H,15H2,1H3,(H,27,31)(H,28,32,34)/b20-12-
• InChIKey: MLMZYZXPPYVFAL-NDENLUEZSA-N
• XLogP: 3.29
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.29
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-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 126070121) is 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is MLMZYZXPPYVFAL-NDENLUEZSA-N. The full InChI is InChI=1S/C26H20N4O8/c1-37-22-13-16(12-20-24(32)28-26(34)29(25(20)33)18-7-3-2-4-8-18)10-11-21(22)38-15-23(31)27-17-6-5-9-19(14-17)30(35)36/h2-14H,15H2,1H3,(H,27,31)(H,28,32,34)/b20-12-.

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

2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 516.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).