N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide

C25H23Br2N5O7 — CID 126011785

About N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide (PubChem CID 126011785) has the molecular formula C25H23Br2N5O7 and a molecular weight of 665.30 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide
• PubChem CID: 126011785
• Molecular Formula: C25H23Br2N5O7
• Molecular Weight: 665.30 g/mol
• Exact Mass: 663.00
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C25H23Br2N5O7/c1-4-38-23-10-16(12-28-30-20-6-5-17(31(34)35)11-22(20)32(36)37)9-19(27)25(23)39-13-24(33)29-21-8-15(3)14(2)7-18(21)26/h5-12,30H,4,13H2,1-3H3,(H,29,33)/b28-12+
• InChIKey: DBVKLNWZVTYTLO-KVSWJAHQSA-N
• XLogP: 6.51
• TPSA: 158.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.30
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide (CID 126011785) is N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide.

What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide?

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide is CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.

What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide?

The InChIKey is DBVKLNWZVTYTLO-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H23Br2N5O7/c1-4-38-23-10-16(12-28-30-20-6-5-17(31(34)35)11-22(20)32(36)37)9-19(27)25(23)39-13-24(33)29-21-8-15(3)14(2)7-18(21)26/h5-12,30H,4,13H2,1-3H3,(H,29,33)/b28-12+.

What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide?

N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide has a molecular weight of 665.30 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126011785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).