methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

C17H14F3NO5 — CID 59821012

IUPACmethyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(C)c(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO5/c1-10-3-4-11(21-15(22)16(23)24-2)9-14(10)25-12-5-7-13(8-6-12)26-17(18,19)20/h3-9H,1-2H3,(H,21,22)
InChIKeyYYUTTWNABWWIMV-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (PubChem CID 59821012) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
PubChem CID59821012
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(C)c(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO5/c1-10-3-4-11(21-15(22)16(23)24-2)9-14(10)25-12-5-7-13(8-6-12)26-17(18,19)20/h3-9H,1-2H3,(H,21,22)
InChIKeyYYUTTWNABWWIMV-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59820995
methyl 2-[4-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 24951963
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
N-(3-methoxy-4-methylphenyl)-2-methylprop-2-enamide
CID 134123045
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
CID 126674515
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
CID 172695615
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 70806286
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (CID 59821012) is methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(C)c(Oc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The InChIKey is YYUTTWNABWWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-10-3-4-11(21-15(22)16(23)24-2)9-14(10)25-12-5-7-13(8-6-12)26-17(18,19)20/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate has a molecular weight of 369.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is sourced from PubChem (CID 59821012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).