methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate

C14H12F3NO4 — CID 78766849

IUPACmethyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(Cn2cc(C(F)(F)F)ccc2=O)oc1C
InChIInChI=1S/C14H12F3NO4/c1-8-11(13(20)21-2)5-10(22-8)7-18-6-9(14(15,16)17)3-4-12(18)19/h3-6H,7H2,1-2H3
InChIKeyOCJDEQHICDCGGR-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate (PubChem CID 78766849) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate
PubChem CID78766849
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(Cn2cc(C(F)(F)F)ccc2=O)oc1C
InChIInChI=1S/C14H12F3NO4/c1-8-11(13(20)21-2)5-10(22-8)7-18-6-9(14(15,16)17)3-4-12(18)19/h3-6H,7H2,1-2H3
InChIKeyOCJDEQHICDCGGR-UHFFFAOYSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate (CID 78766849) is methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate is COC(=O)c1cc(Cn2cc(C(F)(F)F)ccc2=O)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate?
The InChIKey is OCJDEQHICDCGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-8-11(13(20)21-2)5-10(22-8)7-18-6-9(14(15,16)17)3-4-12(18)19/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]furan-3-carboxylate is sourced from PubChem (CID 78766849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).