[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C28H29BrN2O6 — CID 4182018

About [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 4182018) has the molecular formula C28H29BrN2O6 and a molecular weight of 569.45 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 4182018
• Molecular Formula: C28H29BrN2O6
• Molecular Weight: 569.45 g/mol
• Exact Mass: 568.12
• IUPAC Name: [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2cc(C)ccc2C(C)C)cc1OC
• InChI: InChI=1S/C28H29BrN2O6/c1-17(2)22-9-6-18(3)12-25(22)36-16-27(32)31-30-15-20-13-21(29)8-11-23(20)37-28(33)19-7-10-24(34-4)26(14-19)35-5/h6-15,17H,16H2,1-5H3,(H,31,32)
• InChIKey: SMKRTAYFTFLHAB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 4182018) is [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2cc(C)ccc2C(C)C)cc1OC.

What is the InChIKey of [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The InChIKey is SMKRTAYFTFLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O6/c1-17(2)22-9-6-18(3)12-25(22)36-16-27(32)31-30-15-20-13-21(29)8-11-23(20)37-28(33)19-7-10-24(34-4)26(14-19)35-5/h6-15,17H,16H2,1-5H3,(H,31,32).

What are the key properties of [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 569.45 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4182018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).