[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C24H19Cl2N3O6 — CID 4687974

About [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 4687974) has the molecular formula C24H19Cl2N3O6 and a molecular weight of 516.34 g/mol. Its IUPAC name is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 4687974
• Molecular Formula: C24H19Cl2N3O6
• Molecular Weight: 516.34 g/mol
• Exact Mass: 515.07
• IUPAC Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1OC
• InChI: InChI=1S/C24H19Cl2N3O6/c1-33-20-10-5-15(11-21(20)34-2)24(32)35-17-7-3-14(4-8-17)13-27-29-23(31)22(30)28-16-6-9-18(25)19(26)12-16/h3-13H,1-2H3,(H,28,30)(H,29,31)
• InChIKey: XGJHKTNXTZWHAR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.34
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 4687974) is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1OC.

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

The InChIKey is XGJHKTNXTZWHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O6/c1-33-20-10-5-15(11-21(20)34-2)24(32)35-17-7-3-14(4-8-17)13-27-29-23(31)22(30)28-16-6-9-18(25)19(26)12-16/h3-13H,1-2H3,(H,28,30)(H,29,31).

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

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 516.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4687974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).