[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C₂₅H₂₃BrN₂O₇ — CID 3793767

About [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3793767) has the molecular formula C₂₅H₂₃BrN₂O₇ and a molecular weight of 543.37 g/mol. Its IUPAC name is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 3793767
• Molecular Formula: C₂₅H₂₃BrN₂O₇
• Molecular Weight: 543.37 g/mol
• Exact Mass: 542.07
• IUPAC Name: [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C25H23BrN2O7/c1-31-20-8-5-15(12-22(20)33-3)24(29)28-27-14-17-11-18(26)7-10-19(17)35-25(30)16-6-9-21(32-2)23(13-16)34-4/h5-14H,1-4H3,(H,28,29)
• InChIKey: UTVGJHLQHFDNIS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 104.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3793767) is [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is UTVGJHLQHFDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O7/c1-31-20-8-5-15(12-22(20)33-3)24(29)28-27-14-17-11-18(26)7-10-19(17)35-25(30)16-6-9-21(32-2)23(13-16)34-4/h5-14H,1-4H3,(H,28,29).

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

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 543.37 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3793767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3793767 — identifiers, structure, computed properties (public domain)

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