ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate

C16H12F3NO5 — CID 1475736

IUPACethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C(F)(F)F
InChIInChI=1S/C16H12F3NO5/c1-2-24-14(22)10-8-11(15(23)25-12(10)16(17,18)19)20-13(21)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,20,21)
InChIKeyYRWABRVBSQUQDD-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.09
Rot. Bonds4

About ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate

ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (PubChem CID 1475736) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
PubChem CID1475736
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Nameethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C(F)(F)F
InChIInChI=1S/C16H12F3NO5/c1-2-24-14(22)10-8-11(15(23)25-12(10)16(17,18)19)20-13(21)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,20,21)
InChIKeyYRWABRVBSQUQDD-UHFFFAOYSA-N
XLogP3.09
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The IUPAC name of ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (CID 1475736) is ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The canonical SMILES for ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C(F)(F)F.
What is the InChIKey of ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The InChIKey is YRWABRVBSQUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-2-24-14(22)10-8-11(15(23)25-12(10)16(17,18)19)20-13(21)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is sourced from PubChem (CID 1475736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).