ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate

C17H17F2NO3 — CID 22327243

IUPACethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)cc1=O
InChIInChI=1S/C17H17F2NO3/c1-4-23-17(22)16-11(3)20(10(2)8-15(16)21)9-12-13(18)6-5-7-14(12)19/h5-8H,4,9H2,1-3H3
InChIKeyLFEDSEOAIPBEHL-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.97
Rot. Bonds4

About ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate

ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate (PubChem CID 22327243) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
PubChem CID22327243
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Nameethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)cc1=O
InChIInChI=1S/C17H17F2NO3/c1-4-23-17(22)16-11(3)20(10(2)8-15(16)21)9-12-13(18)6-5-7-14(12)19/h5-8H,4,9H2,1-3H3
InChIKeyLFEDSEOAIPBEHL-UHFFFAOYSA-N
XLogP2.97
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate (CID 22327243) is ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)cc1=O.
What is the InChIKey of ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The InChIKey is LFEDSEOAIPBEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-4-23-17(22)16-11(3)20(10(2)8-15(16)21)9-12-13(18)6-5-7-14(12)19/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate has a molecular weight of 321.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 22327243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).