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

C25H18N4O7 — CID 126267182

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

2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126267182) has the molecular formula C25H18N4O7 and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126267182
• Molecular Formula: C25H18N4O7
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccccc1
• InChI: InChI=1S/C25H18N4O7/c30-22(26-17-6-2-1-3-7-17)15-36-20-8-4-5-16(13-20)14-21-23(31)27-25(33)28(24(21)32)18-9-11-19(12-10-18)29(34)35/h1-14H,15H2,(H,26,30)(H,27,31,33)/b21-14-
• InChIKey: ZTTGHZXBSRAGPT-STZFKDTASA-N
• XLogP: 3.28
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126267182) is 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccccc1.

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

The InChIKey is ZTTGHZXBSRAGPT-STZFKDTASA-N. The full InChI is InChI=1S/C25H18N4O7/c30-22(26-17-6-2-1-3-7-17)15-36-20-8-4-5-16(13-20)14-21-23(31)27-25(33)28(24(21)32)18-9-11-19(12-10-18)29(34)35/h1-14H,15H2,(H,26,30)(H,27,31,33)/b21-14-.

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

2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 486.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126267182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).