[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C29H32N2O5 — CID 6241654

About [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 6241654) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
• PubChem CID: 6241654
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C29H32N2O5/c1-4-5-18-34-25-16-10-24(11-17-25)29(33)36-27-12-6-22(7-13-27)19-30-31-28(32)20-35-26-14-8-23(9-15-26)21(2)3/h6-17,19,21H,4-5,18,20H2,1-3H3,(H,31,32)/b30-19-
• InChIKey: YULXZACVOGOFQJ-FSGOGVSDSA-N
• XLogP: 5.74
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?

The IUPAC name of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 6241654) is [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

What is the SMILES notation for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?

The canonical SMILES for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1.

What is the InChIKey of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?

The InChIKey is YULXZACVOGOFQJ-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-4-5-18-34-25-16-10-24(11-17-25)29(33)36-27-12-6-22(7-13-27)19-30-31-28(32)20-35-26-14-8-23(9-15-26)21(2)3/h6-17,19,21H,4-5,18,20H2,1-3H3,(H,31,32)/b30-19-.

What are the key properties of [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?

[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 488.58 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 6241654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).