(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

C26H28N2O4 — CID 46229835

IUPAC(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O4/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/h2-6,9-14,19H,7-8,15-18H2,1H3,(H,29,30)/b27-20+,28-25-
InChIKeyKFCRZRAUCOEGLD-FZEFFVDLSA-N
MW432.52 g/mol
LogP5.65
Rot. Bonds12

About (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid

(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229835) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229835
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O4/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/h2-6,9-14,19H,7-8,15-18H2,1H3,(H,29,30)/b27-20+,28-25-
InChIKeyKFCRZRAUCOEGLD-FZEFFVDLSA-N
XLogP5.65
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229835) is (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is KFCRZRAUCOEGLD-FZEFFVDLSA-N. The full InChI is InChI=1S/C26H28N2O4/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/h2-6,9-14,19H,7-8,15-18H2,1H3,(H,29,30)/b27-20+,28-25-.
What are the key properties of (4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.65, 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-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).