[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C29H24BrN3O6 — CID 3457910

About [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3457910) has the molecular formula C29H24BrN3O6 and a molecular weight of 590.43 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 3457910
• Molecular Formula: C29H24BrN3O6
• Molecular Weight: 590.43 g/mol
• Exact Mass: 589.08
• IUPAC Name: [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc3ccccc23)cc1OC
• InChI: InChI=1S/C29H24BrN3O6/c1-37-25-12-10-19(15-26(25)38-2)29(36)39-24-13-11-21(30)14-20(24)16-32-33-27(34)17-31-28(35)23-9-5-7-18-6-3-4-8-22(18)23/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: QJKZSRILPFQQQQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3457910) is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc3ccccc23)cc1OC.

What is the InChIKey of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The InChIKey is QJKZSRILPFQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O6/c1-37-25-12-10-19(15-26(25)38-2)29(36)39-24-13-11-21(30)14-20(24)16-32-33-27(34)17-31-28(35)23-9-5-7-18-6-3-4-8-22(18)23/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 590.43 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3457910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).