2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid

C20H15Cl2F3N2O4 — CID 91068789

IUPAC2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)O
InChIInChI=1S/C20H15Cl2F3N2O4/c1-11-4-12(2-3-13(11)9-26-30-10-18(28)29)17-8-19(31-27-17,20(23,24)25)14-5-15(21)7-16(22)6-14/h2-9,27H,10H2,1H3,(H,28,29)
InChIKeyQWQGKKOXMZUIIM-UHFFFAOYSA-N
MW475.25 g/mol
LogP5.07
Rot. Bonds6

About 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid

2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid (PubChem CID 91068789) has the molecular formula C20H15Cl2F3N2O4 and a molecular weight of 475.25 g/mol. Its IUPAC name is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
PubChem CID91068789
Molecular FormulaC20H15Cl2F3N2O4
Molecular Weight475.25 g/mol
Exact Mass474.04
IUPAC Name2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)O
InChIInChI=1S/C20H15Cl2F3N2O4/c1-11-4-12(2-3-13(11)9-26-30-10-18(28)29)17-8-19(31-27-17,20(23,24)25)14-5-15(21)7-16(22)6-14/h2-9,27H,10H2,1H3,(H,28,29)
InChIKeyQWQGKKOXMZUIIM-UHFFFAOYSA-N
XLogP5.07
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.25
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
CID 46701801
2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid
CID 75211309
tert-butyl 2-[(E)-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 87403035
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 90737016
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 90841079
2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide
CID 91098220
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
CID 91239597
[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate
CID 91550601
[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] acetate
CID 91552370
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 123262622
[1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-meth-(e)-ylideneaminooxy]-acetic acid tert-butyl ester
CID 131731384
[1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-meth-(e)-ylideneaminooxy]-acetic acid
CID 131731385

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid (CID 91068789) is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)O.
What is the InChIKey of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid?
The InChIKey is QWQGKKOXMZUIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O4/c1-11-4-12(2-3-13(11)9-26-30-10-18(28)29)17-8-19(31-27-17,20(23,24)25)14-5-15(21)7-16(22)6-14/h2-9,27H,10H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid?
2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid has a molecular weight of 475.25 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 91068789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).