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

C25H16Cl2N4O7 — CID 126230435

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

2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126230435) has the molecular formula C25H16Cl2N4O7 and a molecular weight of 555.33 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126230435
• Molecular Formula: C25H16Cl2N4O7
• Molecular Weight: 555.33 g/mol
• Exact Mass: 554.04
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H16Cl2N4O7/c26-15-5-7-16(8-6-15)28-22(32)13-38-21-9-4-14(11-20(21)27)10-19-23(33)29-25(35)30(24(19)34)17-2-1-3-18(12-17)31(36)37/h1-12H,13H2,(H,28,32)(H,29,33,35)/b19-10+
• InChIKey: KJUYAUGLCUPUJN-VXLYETTFSA-N
• XLogP: 4.59
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.33
LogP ≤ 5	4.59
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 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126230435) is 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl)Nc1ccc(Cl)cc1.

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

The InChIKey is KJUYAUGLCUPUJN-VXLYETTFSA-N. The full InChI is InChI=1S/C25H16Cl2N4O7/c26-15-5-7-16(8-6-15)28-22(32)13-38-21-9-4-14(11-20(21)27)10-19-23(33)29-25(35)30(24(19)34)17-2-1-3-18(12-17)31(36)37/h1-12H,13H2,(H,28,32)(H,29,33,35)/b19-10+.

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

2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 555.33 g/mol, XLogP of 4.59, 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-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126230435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).