Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C18H16F3NO4 — CID 3070026

IUPACethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO4/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/h4-7,14,22H,3,8H2,1-2H3
InChIKeyHPKGXTIXTOJDAO-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.04
Rot. Bonds3

About Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 3070026) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound NameEthyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID3070026
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Nameethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO4/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/h4-7,14,22H,3,8H2,1-2H3
InChIKeyHPKGXTIXTOJDAO-UHFFFAOYSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
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]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 3070026) is ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is HPKGXTIXTOJDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/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/h4-7,14,22H,3,8H2,1-2H3.
What are the key properties of Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
Ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 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]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 3070026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).