[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C28H23BrN2O6 — CID 6103188

About [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6103188) has the molecular formula C28H23BrN2O6 and a molecular weight of 563.40 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 6103188
• Molecular Formula: C28H23BrN2O6
• Molecular Weight: 563.40 g/mol
• Exact Mass: 562.07
• IUPAC Name: [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2cccc3ccccc23)cc1OC
• InChI: InChI=1S/C28H23BrN2O6/c1-34-25-12-10-19(15-26(25)35-2)28(33)37-23-13-11-21(29)14-20(23)16-30-31-27(32)17-36-24-9-5-7-18-6-3-4-8-22(18)24/h3-16H,17H2,1-2H3,(H,31,32)/b30-16-
• InChIKey: QKSRPSICMYGKOG-UHBFCERESA-N
• XLogP: 5.37
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.40
LogP ≤ 5	5.37
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-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6103188) is [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2cccc3ccccc23)cc1OC.

What is the InChIKey of [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The InChIKey is QKSRPSICMYGKOG-UHBFCERESA-N. The full InChI is InChI=1S/C28H23BrN2O6/c1-34-25-12-10-19(15-26(25)35-2)28(33)37-23-13-11-21(29)14-20(23)16-30-31-27(32)17-36-24-9-5-7-18-6-3-4-8-22(18)24/h3-16H,17H2,1-2H3,(H,31,32)/b30-16-.

What are the key properties of [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 563.40 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6103188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).