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

C27H22N4O8 — CID 126055619

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

2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126055619) has the molecular formula C27H22N4O8 and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126055619
• Molecular Formula: C27H22N4O8
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.14
• IUPAC Name: 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC(=O)Nc2cccc(C)c2)c1
• InChI: InChI=1S/C27H22N4O8/c1-16-4-3-5-18(12-16)28-24(32)15-39-23-14-21(38-2)11-6-17(23)13-22-25(33)29-27(35)30(26(22)34)19-7-9-20(10-8-19)31(36)37/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b22-13+
• InChIKey: VOSLDKMVQVIANJ-LPYMAVHISA-N
• XLogP: 3.60
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.60
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-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126055619) is 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC(=O)Nc2cccc(C)c2)c1.

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

The InChIKey is VOSLDKMVQVIANJ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H22N4O8/c1-16-4-3-5-18(12-16)28-24(32)15-39-23-14-21(38-2)11-6-17(23)13-22-25(33)29-27(35)30(26(22)34)19-7-9-20(10-8-19)31(36)37/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b22-13+.

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

2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 530.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126055619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).