N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide

C25H23N5O10 — CID 3439234

About N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide

N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide (PubChem CID 3439234) has the molecular formula C25H23N5O10 and a molecular weight of 553.48 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide
• PubChem CID: 3439234
• Molecular Formula: C25H23N5O10
• Molecular Weight: 553.48 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide
• SMILES: CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(OC)cc2OC)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H23N5O10/c1-4-39-23-11-15(5-9-21(23)40-20-10-6-16(29(33)34)12-19(20)30(35)36)14-26-28-25(32)24(31)27-18-8-7-17(37-2)13-22(18)38-3/h5-14H,4H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: KOJDHNCCRJJAJL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 193.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide (CID 3439234) is N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(OC)cc2OC)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide?

The InChIKey is KOJDHNCCRJJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O10/c1-4-39-23-11-15(5-9-21(23)40-20-10-6-16(29(33)34)12-19(20)30(35)36)14-26-28-25(32)24(31)27-18-8-7-17(37-2)13-22(18)38-3/h5-14H,4H2,1-3H3,(H,27,31)(H,28,32).

What are the key properties of N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide?

N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide has a molecular weight of 553.48 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 3439234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).