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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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).