[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C23H17BrClN3O5 — CID 4550822

About [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 4550822) has the molecular formula C23H17BrClN3O5 and a molecular weight of 530.76 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 4550822
• Molecular Formula: C23H17BrClN3O5
• Molecular Weight: 530.76 g/mol
• Exact Mass: 529.00
• IUPAC Name: [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C23H17BrClN3O5/c1-32-17-9-6-14(7-10-17)23(31)33-20-11-8-16(24)12-15(20)13-26-28-22(30)21(29)27-19-5-3-2-4-18(19)25/h2-13H,1H3,(H,27,29)(H,28,30)
• InChIKey: GRNXVKGHIIELFY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	4.42
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-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 4550822) is [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2ccccc2Cl)cc1.

What is the InChIKey of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is GRNXVKGHIIELFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O5/c1-32-17-9-6-14(7-10-17)23(31)33-20-11-8-16(24)12-15(20)13-26-28-22(30)21(29)27-19-5-3-2-4-18(19)25/h2-13H,1H3,(H,27,29)(H,28,30).

What are the key properties of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 530.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 4550822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).