[4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C30H33N3O6 — CID 6321684

About [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6321684) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 6321684
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
• InChI: InChI=1S/C30H33N3O6/c1-29(2,3)20-30(4,5)23-10-16-25(17-11-23)38-19-27(34)32-31-18-21-6-14-26(15-7-21)39-28(35)22-8-12-24(13-9-22)33(36)37/h6-18H,19-20H2,1-5H3,(H,32,34)/b31-18-
• InChIKey: DYLCSYGEKZMQSE-MNBJERMJSA-N
• XLogP: 6.06
• TPSA: 120.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6321684) is [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

What is the SMILES notation for [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The canonical SMILES for [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.

What is the InChIKey of [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The InChIKey is DYLCSYGEKZMQSE-MNBJERMJSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-29(2,3)20-30(4,5)23-10-16-25(17-11-23)38-19-27(34)32-31-18-21-6-14-26(15-7-21)39-28(35)22-8-12-24(13-9-22)33(36)37/h6-18H,19-20H2,1-5H3,(H,32,34)/b31-18-.

What are the key properties of [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

[4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 531.61 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6321684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).