2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid

C15H18F3NO4 — CID 172931281

IUPAC2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid
SMILESCOCCCC/C(=N\OCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c1-22-9-3-2-4-13(19-23-10-14(20)21)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,20,21)/b19-13+
InChIKeyRZBIFDHWSNHWOH-CPNJWEJPSA-N
MW333.31 g/mol
LogP3.33
Rot. Bonds9

About 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid

2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid (PubChem CID 172931281) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid
PubChem CID172931281
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid
SMILESCOCCCC/C(=N\OCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c1-22-9-3-2-4-13(19-23-10-14(20)21)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,20,21)/b19-13+
InChIKeyRZBIFDHWSNHWOH-CPNJWEJPSA-N
XLogP3.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one oxime
CID 18462343
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, oxime
CID 57355301
2-Propanone, 1-(alpha,alpha,alpha-trifluoro-m-tolyl)-, O-(carboxymethyl)oxime
CID 9578701
Fluvoxamine metabolite F2
CID 154032615
2-[(E)-1-(4-tert-butylphenyl)ethylideneamino]oxyacetic acid
CID 12385362
Acetophenone, O-(carboxymethyl)oxime
CID 6391493
N-(5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine, (E)-
CID 11346398
(1-Phenyl-ethylideneaminooxy)-acetic acid
CID 5359584
2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetic acid
CID 9645606
2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyacetic acid
CID 12385361
2-[(E)-1-[4-(cyclohexylmethyl)phenyl]ethylideneamino]oxyacetic acid
CID 12385363
2-[(E)-1-(4-cyclopropylphenyl)ethylideneamino]oxyacetic acid
CID 12385364

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid (CID 172931281) is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid is COCCCC/C(=N\OCC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid?
The InChIKey is RZBIFDHWSNHWOH-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-22-9-3-2-4-13(19-23-10-14(20)21)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,20,21)/b19-13+.
What are the key properties of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid?
2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid has a molecular weight of 333.31 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid is sourced from PubChem (CID 172931281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).