(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

C₂₆H₃₄N₂O₄ — CID 46229833

About (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229833) has the molecular formula C₂₆H₃₄N₂O₄ and a molecular weight of 438.57 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
• PubChem CID: 46229833
• Molecular Formula: C₂₆H₃₄N₂O₄
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
• SMILES: CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C26H34N2O4/c1-3-4-11-22-12-10-15-24(20-22)21(2)27-31-18-8-9-19-32-28-25(16-17-26(29)30)23-13-6-5-7-14-23/h5-7,10,12-15,20H,3-4,8-9,11,16-19H2,1-2H3,(H,29,30)/b27-21+,28-25-
• InChIKey: SARCXQPFDLCCLT-LMVJEOCVSA-N
• XLogP: 5.84
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.84
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-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The IUPAC name of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229833) is (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

What is the SMILES notation for (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The canonical SMILES for (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1.

What is the InChIKey of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

The InChIKey is SARCXQPFDLCCLT-LMVJEOCVSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-4-11-22-12-10-15-24(20-22)21(2)27-31-18-8-9-19-32-28-25(16-17-26(29)30)23-13-6-5-7-14-23/h5-7,10,12-15,20H,3-4,8-9,11,16-19H2,1-2H3,(H,29,30)/b27-21+,28-25-.

What are the key properties of (4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?

(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 438.57 g/mol, XLogP of 5.84, 15 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-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46229833 — identifiers, structure, computed properties (public domain)

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