methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

C17H12ClF3O4 — CID 174337942

IUPACmethyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3O4/c1-24-16(23)15(25-11-8-6-10(18)7-9-11)14(22)12-4-2-3-5-13(12)17(19,20)21/h2-9,15H,1H3
InChIKeyCSAKJYAXXPHQBI-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 174337942) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID174337942
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Namemethyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3O4/c1-24-16(23)15(25-11-8-6-10(18)7-9-11)14(22)12-4-2-3-5-13(12)17(19,20)21/h2-9,15H,1H3
InChIKeyCSAKJYAXXPHQBI-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate
CID 174325786
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
methyl 2-(trifluoromethyl)benzoate
CID 2775578
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 28560281
2-(4-chlorophenoxy)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 5085201
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
CID 116708193
N-(1-aminopentan-3-yl)-2-(trifluoromethyl)benzamide
CID 62651047
N-(1-methoxybutan-2-yl)-2-(trifluoromethyl)benzamide
CID 3613944

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (CID 174337942) is methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is COC(=O)C(Oc1ccc(Cl)cc1)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is CSAKJYAXXPHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c1-24-16(23)15(25-11-8-6-10(18)7-9-11)14(22)12-4-2-3-5-13(12)17(19,20)21/h2-9,15H,1H3.
What are the key properties of methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 372.73 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 174337942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).