[4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C26H18BrIN2O3 — CID 3423321

About [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 3423321) has the molecular formula C26H18BrIN2O3 and a molecular weight of 613.25 g/mol. Its IUPAC name is [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

• Compound Name: [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
• PubChem CID: 3423321
• Molecular Formula: C26H18BrIN2O3
• Molecular Weight: 613.25 g/mol
• Exact Mass: 611.95
• IUPAC Name: [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
• SMILES: O=C(Cc1ccc(Br)c2ccccc12)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1
• InChI: InChI=1S/C26H18BrIN2O3/c27-23-14-11-18(20-5-1-2-6-21(20)23)15-25(31)30-29-16-17-9-12-19(13-10-17)33-26(32)22-7-3-4-8-24(22)28/h1-14,16H,15H2,(H,30,31)
• InChIKey: LTHFJTADXJSKIF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.25
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?

The IUPAC name of [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 3423321) is [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

What is the SMILES notation for [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?

The canonical SMILES for [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(Cc1ccc(Br)c2ccccc12)NN=Cc1ccc(OC(=O)c2ccccc2I)cc1.

What is the InChIKey of [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?

The InChIKey is LTHFJTADXJSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrIN2O3/c27-23-14-11-18(20-5-1-2-6-21(20)23)15-25(31)30-29-16-17-9-12-19(13-10-17)33-26(32)22-7-3-4-8-24(22)28/h1-14,16H,15H2,(H,30,31).

What are the key properties of [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?

[4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 613.25 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 3423321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).