2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide

C25H33N3O4 — CID 2318470

About 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide

2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide (PubChem CID 2318470) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide.

Molecular Properties

• Compound Name: 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide
• PubChem CID: 2318470
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide
• SMILES: C/C=C(\NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C25H33N3O4/c1-7-20(18-11-9-8-10-12-18)26-27-23(29)16-32-22-14-13-19(15-21(22)28(30)31)25(5,6)17-24(2,3)4/h7-15,26H,16-17H2,1-6H3,(H,27,29)/b20-7-
• InChIKey: JBNNGAZQNJBGDV-SCDVKCJHSA-N
• XLogP: 5.37
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide?

The IUPAC name of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide (CID 2318470) is 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide.

What is the SMILES notation for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide?

The canonical SMILES for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide is C/C=C(\NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1.

What is the InChIKey of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide?

The InChIKey is JBNNGAZQNJBGDV-SCDVKCJHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-7-20(18-11-9-8-10-12-18)26-27-23(29)16-32-22-14-13-19(15-21(22)28(30)31)25(5,6)17-24(2,3)4/h7-15,26H,16-17H2,1-6H3,(H,27,29)/b20-7-.

What are the key properties of 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide?

2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide has a molecular weight of 439.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N'-[(Z)-1-phenylprop-1-enyl]acetohydrazide is sourced from PubChem (CID 2318470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).