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

C25H17ClN4O7 — CID 126052020

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

2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126052020) has the molecular formula C25H17ClN4O7 and a molecular weight of 520.89 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126052020
• Molecular Formula: C25H17ClN4O7
• Molecular Weight: 520.89 g/mol
• Exact Mass: 520.08
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl)Nc1ccccc1
• InChI: InChI=1S/C25H17ClN4O7/c26-20-13-15(6-11-21(20)37-14-22(31)27-16-4-2-1-3-5-16)12-19-23(32)28-25(34)29(24(19)33)17-7-9-18(10-8-17)30(35)36/h1-13H,14H2,(H,27,31)(H,28,32,34)/b19-12+
• InChIKey: ZSELRNNRZPUXGV-XDHOZWIPSA-N
• XLogP: 3.93
• 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	520.89
LogP ≤ 5	3.93
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-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126052020) is 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl)Nc1ccccc1.

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

The InChIKey is ZSELRNNRZPUXGV-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H17ClN4O7/c26-20-13-15(6-11-21(20)37-14-22(31)27-16-4-2-1-3-5-16)12-19-23(32)28-25(34)29(24(19)33)17-7-9-18(10-8-17)30(35)36/h1-13H,14H2,(H,27,31)(H,28,32,34)/b19-12+.

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

2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 520.89 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126052020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).