[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C28H23FN2O6 — CID 3361671

About [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 3361671) has the molecular formula C28H23FN2O6 and a molecular weight of 502.50 g/mol. Its IUPAC name is [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• PubChem CID: 3361671
• Molecular Formula: C28H23FN2O6
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.15
• IUPAC Name: [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C28H23FN2O6/c1-34-25-14-8-19(15-26(25)35-2)28(33)37-24-13-7-18-5-3-4-6-22(18)23(24)16-30-31-27(32)17-36-21-11-9-20(29)10-12-21/h3-16H,17H2,1-2H3,(H,31,32)
• InChIKey: ZOLAFGGXYWNRFW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.74
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 [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 3361671) is [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The canonical SMILES for [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(F)cc2)cc1OC.

What is the InChIKey of [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

The InChIKey is ZOLAFGGXYWNRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O6/c1-34-25-14-8-19(15-26(25)35-2)28(33)37-24-13-7-18-5-3-4-6-22(18)23(24)16-30-31-27(32)17-36-21-11-9-20(29)10-12-21/h3-16H,17H2,1-2H3,(H,31,32).

What are the key properties of [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?

[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 502.50 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3361671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).