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

C26H20N4O7 — CID 2931471

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

N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 2931471) has the molecular formula C26H20N4O7 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 2931471
• Molecular Formula: C26H20N4O7
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)c1
• InChI: InChI=1S/C26H20N4O7/c1-16-3-2-4-18(13-16)27-23(31)15-37-21-11-5-17(6-12-21)14-22-24(32)28-26(34)29(25(22)33)19-7-9-20(10-8-19)30(35)36/h2-14H,15H2,1H3,(H,27,31)(H,28,32,34)
• InChIKey: PJMQMLDZMNJDEA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	3.59
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 N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 2931471) is N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)c1.

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

The InChIKey is PJMQMLDZMNJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O7/c1-16-3-2-4-18(13-16)27-23(31)15-37-21-11-5-17(6-12-21)14-22-24(32)28-26(34)29(25(22)33)19-7-9-20(10-8-19)30(35)36/h2-14H,15H2,1H3,(H,27,31)(H,28,32,34).

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

N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 500.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[4-[[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 2931471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).