[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C27H25BrN2O6 — CID 3597186

About [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3597186) has the molecular formula C27H25BrN2O6 and a molecular weight of 553.41 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 3597186
• Molecular Formula: C27H25BrN2O6
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.09
• IUPAC Name: [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: C=CCc1ccccc1OCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H25BrN2O6/c1-4-7-18-8-5-6-9-22(18)35-17-26(31)30-29-16-20-14-21(28)11-13-23(20)36-27(32)19-10-12-24(33-2)25(15-19)34-3/h4-6,8-16H,1,7,17H2,2-3H3,(H,30,31)
• InChIKey: LNIJSZHXAALVHK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3597186) is [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is C=CCc1ccccc1OCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is LNIJSZHXAALVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O6/c1-4-7-18-8-5-6-9-22(18)35-17-26(31)30-29-16-20-14-21(28)11-13-23(20)36-27(32)19-10-12-24(33-2)25(15-19)34-3/h4-6,8-16H,1,7,17H2,2-3H3,(H,30,31).

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

[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 553.41 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3597186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).