methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate

C16H12F3NO4 — CID 139595124

IUPACmethyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCOC(=O)C(=O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H12F3NO4/c1-23-15(22)14(21)11-6-3-2-5-10(11)9-24-13-8-4-7-12(20-13)16(17,18)19/h2-8H,9H2,1H3
InChIKeyGRFKRBCWAZSCTM-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate

methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate (PubChem CID 139595124) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate
PubChem CID139595124
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCOC(=O)C(=O)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H12F3NO4/c1-23-15(22)14(21)11-6-3-2-5-10(11)9-24-13-8-4-7-12(20-13)16(17,18)19/h2-8H,9H2,1H3
InChIKeyGRFKRBCWAZSCTM-UHFFFAOYSA-N
XLogP3.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate (CID 139595124) is methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate is COC(=O)C(=O)c1ccccc1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate?
The InChIKey is GRFKRBCWAZSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-23-15(22)14(21)11-6-3-2-5-10(11)9-24-13-8-4-7-12(20-13)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate?
methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate has a molecular weight of 339.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 139595124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).