(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid

C₂₆H₃₂N₂O₄ — CID 46229869

About (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid

(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid (PubChem CID 46229869) has the molecular formula C₂₆H₃₂N₂O₄ and a molecular weight of 436.55 g/mol. Its IUPAC name is (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid.

Molecular Properties

• Compound Name: (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
• PubChem CID: 46229869
• Molecular Formula: C₂₆H₃₂N₂O₄
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
• SMILES: C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H32N2O4/c1-20(23-14-13-21-9-5-6-12-24(21)19-23)27-31-17-7-8-18-32-28-25(15-16-26(29)30)22-10-3-2-4-11-22/h2-4,10-11,13-14,19H,5-9,12,15-18H2,1H3,(H,29,30)/b27-20+,28-25-
• InChIKey: MTOASPZWVHPDGB-FZEFFVDLSA-N
• XLogP: 5.37
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.37
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-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid?

The IUPAC name of (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid (CID 46229869) is (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid.

What is the SMILES notation for (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid?

The canonical SMILES for (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid?

The InChIKey is MTOASPZWVHPDGB-FZEFFVDLSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-20(23-14-13-21-9-5-6-12-24(21)19-23)27-31-17-7-8-18-32-28-25(15-16-26(29)30)22-10-3-2-4-11-22/h2-4,10-11,13-14,19H,5-9,12,15-18H2,1H3,(H,29,30)/b27-20+,28-25-.

What are the key properties of (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid?

(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid is sourced from PubChem (CID 46229869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46229869 — identifiers, structure, computed properties (public domain)

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