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

C22H25FN2O4 — CID 46229787

IUPAC(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-17(18-9-11-20(23)12-10-18)24-28-15-5-6-16-29-25-21(13-14-22(26)27)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,26,27)/b24-17+,25-21-
InChIKeyZTKJKYNPWCDJDE-QLQAMPCKSA-N
MW400.45 g/mol
LogP4.63
Rot. Bonds12

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

(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (PubChem CID 46229787) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
PubChem CID46229787
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-17(18-9-11-20(23)12-10-18)24-28-15-5-6-16-29-25-21(13-14-22(26)27)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,26,27)/b24-17+,25-21-
InChIKeyZTKJKYNPWCDJDE-QLQAMPCKSA-N
XLogP4.63
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.63
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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Related Compounds

3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
[(Z)-1-phenylethylideneamino] 2-phenylcyclopropane-1-carboxylate
CID 5372801
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
(8E)-8-hydroxyimino-8-(4-phenylphenyl)octanoic acid
CID 44329444
(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229788
(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229789
(4Z)-4-[4-[(E)-1-(3-butylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229833
(4Z)-4-phenyl-4-[4-[(E)-1-(3-phenylphenyl)ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229834
(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229869
(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229871
2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (CID 46229787) is (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
The InChIKey is ZTKJKYNPWCDJDE-QLQAMPCKSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-17(18-9-11-20(23)12-10-18)24-28-15-5-6-16-29-25-21(13-14-22(26)27)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,26,27)/b24-17+,25-21-.
What are the key properties of (4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid?
(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid has a molecular weight of 400.45 g/mol, XLogP of 4.63, 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-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 46229787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).