ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate

C17H14F3NO5 — CID 1483062

IUPACethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C(F)(F)F
InChIInChI=1S/C17H14F3NO5/c1-3-25-15(23)11-8-12(16(24)26-13(11)17(18,19)20)21-14(22)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyXNFKJUVCQMUGFF-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.40
Rot. Bonds4

About ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate

ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (PubChem CID 1483062) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
PubChem CID1483062
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Nameethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C(F)(F)F
InChIInChI=1S/C17H14F3NO5/c1-3-25-15(23)11-8-12(16(24)26-13(11)17(18,19)20)21-14(22)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyXNFKJUVCQMUGFF-UHFFFAOYSA-N
XLogP3.40
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate (CID 1483062) is ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C(F)(F)F.
What is the InChIKey of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
The InChIKey is XNFKJUVCQMUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-3-25-15(23)11-8-12(16(24)26-13(11)17(18,19)20)21-14(22)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate?
ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylbenzoyl)amino]-6-oxo-2-(trifluoromethyl)pyran-3-carboxylate is sourced from PubChem (CID 1483062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).