methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C16H12F3NO5 — CID 70806286

IUPACmethyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(O)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-24-15(23)14(22)20-13-7-4-10(21)8-12(13)9-2-5-11(6-3-9)25-16(17,18)19/h2-8,21H,1H3,(H,20,22)
InChIKeyASFBGEFSJGEIFP-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 70806286) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID70806286
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(O)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-24-15(23)14(22)20-13-7-4-10(21)8-12(13)9-2-5-11(6-3-9)25-16(17,18)19/h2-8,21H,1H3,(H,20,22)
InChIKeyASFBGEFSJGEIFP-UHFFFAOYSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 24951963
methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59820995
2-oxo-N-[4-propoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 89124140
1,1-dimethyl-3-[2-phenyl-4-(trifluoromethoxy)phenyl]urea
CID 135019693
methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
methyl 6-methoxy-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635686
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 70806286) is methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(O)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is ASFBGEFSJGEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-24-15(23)14(22)20-13-7-4-10(21)8-12(13)9-2-5-11(6-3-9)25-16(17,18)19/h2-8,21H,1H3,(H,20,22).
What are the key properties of methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 355.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 70806286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).