[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C27H25Br2IN2O7 — CID 3097823

About [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3097823) has the molecular formula C27H25Br2IN2O7 and a molecular weight of 776.22 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 3097823
• Molecular Formula: C27H25Br2IN2O7
• Molecular Weight: 776.22 g/mol
• Exact Mass: 773.91
• IUPAC Name: [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)COc2c(C)cc(I)cc2C)cc(OC)c1OC
• InChI: InChI=1S/C27H25Br2IN2O7/c1-14-6-19(30)7-15(2)24(14)38-13-23(33)32-31-12-17-8-18(28)11-20(29)25(17)39-27(34)16-9-21(35-3)26(37-5)22(10-16)36-4/h6-12H,13H2,1-5H3,(H,32,33)
• InChIKey: OAKRDJBNVCNPAB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 104.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.22
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3097823) is [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)COc2c(C)cc(I)cc2C)cc(OC)c1OC.

What is the InChIKey of [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is OAKRDJBNVCNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2IN2O7/c1-14-6-19(30)7-15(2)24(14)38-13-23(33)32-31-12-17-8-18(28)11-20(29)25(17)39-27(34)16-9-21(35-3)26(37-5)22(10-16)36-4/h6-12H,13H2,1-5H3,(H,32,33).

What are the key properties of [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 776.22 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3097823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).