(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

C₂₃H₂₈N₂O₄ — CID 46229788

About (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229788) has the molecular formula C₂₃H₂₈N₂O₄ and a molecular weight of 396.49 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
• PubChem CID: 46229788
• Molecular Formula: C₂₃H₂₈N₂O₄
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
• SMILES: C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1
• InChI: InChI=1S/C23H28N2O4/c1-18-10-12-20(13-11-18)19(2)24-28-16-6-7-17-29-25-22(14-15-23(26)27)21-8-4-3-5-9-21/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-19+,25-22-
• InChIKey: XCEPFGMRAXSHEE-TXAGBZNJSA-N
• XLogP: 4.80
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The IUPAC name of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229788) is (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

What is the SMILES notation for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The canonical SMILES for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1.

What is the InChIKey of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The InChIKey is XCEPFGMRAXSHEE-TXAGBZNJSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-18-10-12-20(13-11-18)19(2)24-28-16-6-7-17-29-25-22(14-15-23(26)27)21-8-4-3-5-9-21/h3-5,8-13H,6-7,14-17H2,1-2H3,(H,26,27)/b24-19+,25-22-.

What are the key properties of (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46229788 — identifiers, structure, computed properties (public domain)

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