ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate

C18H14F3NO4 — CID 3079723

IUPACethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C18H14F3NO4/c1-3-25-16(23)13-9(2)22-12-8-26-17(24)15(12)14(13)10-6-4-5-7-11(10)18(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyXSJPBRPXKYNNNT-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.92
Rot. Bonds3

About ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate

ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 3079723) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID3079723
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Nameethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C18H14F3NO4/c1-3-25-16(23)13-9(2)22-12-8-26-17(24)15(12)14(13)10-6-4-5-7-11(10)18(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyXSJPBRPXKYNNNT-UHFFFAOYSA-N
XLogP3.92
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate (CID 3079723) is ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is XSJPBRPXKYNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-3-25-16(23)13-9(2)22-12-8-26-17(24)15(12)14(13)10-6-4-5-7-11(10)18(19,20)21/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate?
ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 3079723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).