ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate

C17H16BrF2NO3 — CID 22327227

IUPACethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)c(Br)c1=O
InChIInChI=1S/C17H16BrF2NO3/c1-4-24-17(23)14-9(2)21(10(3)15(18)16(14)22)8-11-12(19)6-5-7-13(11)20/h5-7H,4,8H2,1-3H3
InChIKeyAXWNFFCEOGBDJY-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.73
Rot. Bonds4

About ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate

ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate (PubChem CID 22327227) has the molecular formula C17H16BrF2NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
PubChem CID22327227
Molecular FormulaC17H16BrF2NO3
Molecular Weight400.22 g/mol
Exact Mass399.03
IUPAC Nameethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)c(Br)c1=O
InChIInChI=1S/C17H16BrF2NO3/c1-4-24-17(23)14-9(2)21(10(3)15(18)16(14)22)8-11-12(19)6-5-7-13(11)20/h5-7H,4,8H2,1-3H3
InChIKeyAXWNFFCEOGBDJY-UHFFFAOYSA-N
XLogP3.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate (CID 22327227) is ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)n(Cc2c(F)cccc2F)c(C)c(Br)c1=O.
What is the InChIKey of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The InChIKey is AXWNFFCEOGBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO3/c1-4-24-17(23)14-9(2)21(10(3)15(18)16(14)22)8-11-12(19)6-5-7-13(11)20/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate?
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate has a molecular weight of 400.22 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 22327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).