(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid

C23H25F3N2O4 — CID 46229789

IUPAC(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O4/c1-17(18-9-11-20(12-10-18)23(24,25)26)27-31-15-5-6-16-32-28-21(13-14-22(29)30)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,29,30)/b27-17+,28-21-
InChIKeyYTDLZTWWPSSCJG-IQPCNTPVSA-N
MW450.46 g/mol
LogP5.51
Rot. Bonds12

About (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid

(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid (PubChem CID 46229789) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
PubChem CID46229789
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
SMILESC/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N2O4/c1-17(18-9-11-20(12-10-18)23(24,25)26)27-31-15-5-6-16-32-28-21(13-14-22(29)30)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,29,30)/b27-17+,28-21-
InChIKeyYTDLZTWWPSSCJG-IQPCNTPVSA-N
XLogP5.51
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.51
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'}

Analyze (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid with MolForge

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Related Compounds

Fluvoxamine metabolite B
CID 10313784
(8E)-8-hydroxyimino-8-(4-phenylphenyl)octanoic acid
CID 44329444
(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229787
(4Z)-4-[4-[(E)-1-(4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229788
(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-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229835
(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
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
(deltaE)-delta-((2-Aminoethoxy)imino)-4-(trifluoromethyl)benzenepentanoic acid
CID 46781630
4,5-Dihydro-3-(4-isopropylphenyl)-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylic acid
CID 129836322

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid?
The IUPAC name of (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid (CID 46229789) is (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid.
What is the SMILES notation for (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid?
The canonical SMILES for (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid is C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid?
The InChIKey is YTDLZTWWPSSCJG-IQPCNTPVSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-17(18-9-11-20(12-10-18)23(24,25)26)27-31-15-5-6-16-32-28-21(13-14-22(29)30)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,29,30)/b27-17+,28-21-.
What are the key properties of (4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid?
(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid has a molecular weight of 450.46 g/mol, XLogP of 5.51, 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-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid is sourced from PubChem (CID 46229789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).