2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C29H25N3O3 — CID 16545192

About 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 16545192) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 16545192
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CO/N=C/c2ccccc2)cc1
• InChI: InChI=1S/C29H25N3O3/c1-34-26-15-13-23(14-16-26)28-18-27(25-12-11-22-9-5-6-10-24(22)17-25)31-32(28)29(33)20-35-30-19-21-7-3-2-4-8-21/h2-17,19,28H,18,20H2,1H3/b30-19+
• InChIKey: LUGXEEZYSLLAHT-NDZAJKAJSA-N
• XLogP: 5.58
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 16545192) is 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CO/N=C/c2ccccc2)cc1.

What is the InChIKey of 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is LUGXEEZYSLLAHT-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-34-26-15-13-23(14-16-26)28-18-27(25-12-11-22-9-5-6-10-24(22)17-25)31-32(28)29(33)20-35-30-19-21-7-3-2-4-8-21/h2-17,19,28H,18,20H2,1H3/b30-19+.

What are the key properties of 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 463.54 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-benzylideneamino]oxy-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 16545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).