[4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C25H21BrClN3O6 — CID 6271852

About [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6271852) has the molecular formula C25H21BrClN3O6 and a molecular weight of 574.82 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 6271852
• Molecular Formula: C25H21BrClN3O6
• Molecular Weight: 574.82 g/mol
• Exact Mass: 573.03
• IUPAC Name: [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1OC
• InChI: InChI=1S/C25H21BrClN3O6/c1-14-18(27)5-4-6-19(14)29-23(31)24(32)30-28-13-16-11-17(26)8-10-20(16)36-25(33)15-7-9-21(34-2)22(12-15)35-3/h4-13H,1-3H3,(H,29,31)(H,30,32)/b28-13-
• InChIKey: HQLQSHLWTANEOX-QDTIIGTASA-N
• XLogP: 4.74
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.82
LogP ≤ 5	4.74
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-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6271852) is [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1OC.

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

The InChIKey is HQLQSHLWTANEOX-QDTIIGTASA-N. The full InChI is InChI=1S/C25H21BrClN3O6/c1-14-18(27)5-4-6-19(14)29-23(31)24(32)30-28-13-16-11-17(26)8-10-20(16)36-25(33)15-7-9-21(34-2)22(12-15)35-3/h4-13H,1-3H3,(H,29,31)(H,30,32)/b28-13-.

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

[4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 574.82 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6271852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).