3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide

C20H14Cl4N4O4 — CID 2804484

About 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide

3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 2804484) has the molecular formula C20H14Cl4N4O4 and a molecular weight of 516.17 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
• PubChem CID: 2804484
• Molecular Formula: C20H14Cl4N4O4
• Molecular Weight: 516.17 g/mol
• Exact Mass: 513.98
• IUPAC Name: 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)CON=Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H14Cl4N4O4/c1-10-17(19(28-32-10)18-13(22)3-2-4-14(18)23)20(30)27-26-16(29)9-31-25-8-11-5-6-12(21)7-15(11)24/h2-8H,9H2,1H3,(H,26,29)(H,27,30)
• InChIKey: JKLVNSXPANWZHM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.17
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?

The IUPAC name of 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide (CID 2804484) is 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?

The canonical SMILES for 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)CON=Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?

The InChIKey is JKLVNSXPANWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N4O4/c1-10-17(19(28-32-10)18-13(22)3-2-4-14(18)23)20(30)27-26-16(29)9-31-25-8-11-5-6-12(21)7-15(11)24/h2-8H,9H2,1H3,(H,26,29)(H,27,30).

What are the key properties of 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide?

3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 516.17 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-N'-[2-[(2,4-dichlorophenyl)methylideneamino]oxyacetyl]-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 2804484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).