ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C26H21BrN2O4 — CID 51901785

About ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 51901785) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 51901785
• Molecular Formula: C26H21BrN2O4
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.07
• IUPAC Name: ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)Cc3ccc(Br)c4ccccc34)o2)cc1
• InChI: InChI=1S/C26H21BrN2O4/c1-2-32-26(31)18-9-7-17(8-10-18)24-14-12-20(33-24)16-28-29-25(30)15-19-11-13-23(27)22-6-4-3-5-21(19)22/h3-14,16H,2,15H2,1H3,(H,29,30)/b28-16-
• InChIKey: JEVLAGMCADGXRT-NTFVMDSBSA-N
• XLogP: 5.73
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 51901785) is ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)Cc3ccc(Br)c4ccccc34)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is JEVLAGMCADGXRT-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-2-32-26(31)18-9-7-17(8-10-18)24-14-12-20(33-24)16-28-29-25(30)15-19-11-13-23(27)22-6-4-3-5-21(19)22/h3-14,16H,2,15H2,1H3,(H,29,30)/b28-16-.

What are the key properties of ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 505.37 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 51901785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).