4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid

C24H20F3NO4 — CID 173064196

IUPAC4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CC(C=NO)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)21-8-4-17(5-9-21)19-3-1-2-16(12-19)15-32-22-10-6-18(7-11-22)20(14-28-31)13-23(29)30/h1-12,14,20,31H,13,15H2,(H,29,30)
InChIKeyXXHGSGUCFNTPLI-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.97
Rot. Bonds8

About 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid

4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid (PubChem CID 173064196) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
PubChem CID173064196
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CC(C=NO)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)21-8-4-17(5-9-21)19-3-1-2-16(12-19)15-32-22-10-6-18(7-11-22)20(14-28-31)13-23(29)30/h1-12,14,20,31H,13,15H2,(H,29,30)
InChIKeyXXHGSGUCFNTPLI-UHFFFAOYSA-N
XLogP5.97
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
CID 88870261

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid (CID 173064196) is 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid is O=C(O)CC(C=NO)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is XXHGSGUCFNTPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c25-24(26,27)21-8-4-17(5-9-21)19-3-1-2-16(12-19)15-32-22-10-6-18(7-11-22)20(14-28-31)13-23(29)30/h1-12,14,20,31H,13,15H2,(H,29,30).
What are the key properties of 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid?
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 443.42 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 173064196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).