[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

C23H15Cl4N3O5 — CID 4079125

About [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (PubChem CID 4079125) has the molecular formula C23H15Cl4N3O5 and a molecular weight of 555.20 g/mol. Its IUPAC name is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
• PubChem CID: 4079125
• Molecular Formula: C23H15Cl4N3O5
• Molecular Weight: 555.20 g/mol
• Exact Mass: 552.98
• IUPAC Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
• SMILES: COc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H15Cl4N3O5/c1-34-20-8-12(2-7-19(20)35-23(33)13-3-5-15(24)17(26)9-13)11-28-30-22(32)21(31)29-14-4-6-16(25)18(27)10-14/h2-11H,1H3,(H,29,31)(H,30,32)
• InChIKey: YXOFVMPZAAZRER-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.20
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?

The IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate (CID 4079125) is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate.

What is the SMILES notation for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?

The canonical SMILES for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?

The InChIKey is YXOFVMPZAAZRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4N3O5/c1-34-20-8-12(2-7-19(20)35-23(33)13-3-5-15(24)17(26)9-13)11-28-30-22(32)21(31)29-14-4-6-16(25)18(27)10-14/h2-11H,1H3,(H,29,31)(H,30,32).

What are the key properties of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate?

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate has a molecular weight of 555.20 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4079125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).