ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C16H14F3NO7S — CID 118430804

IUPACethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(OCc2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO7S/c1-2-25-15(22)12-9-20(26-10-11-6-4-3-5-7-11)14(21)8-13(12)27-28(23,24)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyKPSSWKGTCKWGTH-UHFFFAOYSA-N
MW421.35 g/mol
LogP1.88
Rot. Bonds7

About ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 118430804) has the molecular formula C16H14F3NO7S and a molecular weight of 421.35 g/mol. Its IUPAC name is ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID118430804
Molecular FormulaC16H14F3NO7S
Molecular Weight421.35 g/mol
Exact Mass421.04
IUPAC Nameethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(OCc2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO7S/c1-2-25-15(22)12-9-20(26-10-11-6-4-3-5-7-11)14(21)8-13(12)27-28(23,24)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyKPSSWKGTCKWGTH-UHFFFAOYSA-N
XLogP1.88
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
CID 86639640
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 170700107
ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 123461348
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 10-oxo-11-phenylmethoxy-3-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 87627026
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 118430804) is ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is CCOC(=O)c1cn(OCc2ccccc2)c(=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is KPSSWKGTCKWGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO7S/c1-2-25-15(22)12-9-20(26-10-11-6-4-3-5-7-11)14(21)8-13(12)27-28(23,24)16(17,18)19/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 421.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 118430804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).