methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate

C17H14F3NO4 — CID 169084967

IUPACmethyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4/c1-24-16(23)10-15(22)21-12-4-8-14(9-5-12)25-13-6-2-11(3-7-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyJZIWAPCIEQBKPK-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.00
Rot. Bonds5

About methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate

methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate (PubChem CID 169084967) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
PubChem CID169084967
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Namemethyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4/c1-24-16(23)10-15(22)21-12-4-8-14(9-5-12)25-13-6-2-11(3-7-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyJZIWAPCIEQBKPK-UHFFFAOYSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
CID 10623396
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-(4-acetylphenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2621495
4-amino-3-methoxy-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]butanamide;hydrochloride
CID 120592787
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
3-methyl-N-(4-phenoxyphenyl)-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 3688327
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate?
The IUPAC name of methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate (CID 169084967) is methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate is COC(=O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate?
The InChIKey is JZIWAPCIEQBKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-24-16(23)10-15(22)21-12-4-8-14(9-5-12)25-13-6-2-11(3-7-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate?
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate has a molecular weight of 353.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate is sourced from PubChem (CID 169084967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).