3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C21H16BrF4NO4 — CID 22050381

IUPAC3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F
InChIInChI=1S/C21H16BrF4NO4/c1-11-6-18(31-10-12-2-3-13(23)7-15(12)24)19(22)21(29)27(11)20-16(25)8-14(9-17(20)26)30-5-4-28/h2-3,6-9,28H,4-5,10H2,1H3
InChIKeyXCBLJZGLPCFIHU-UHFFFAOYSA-N
MW502.26 g/mol
LogP4.41
Rot. Bonds7

About 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 22050381) has the molecular formula C21H16BrF4NO4 and a molecular weight of 502.26 g/mol. Its IUPAC name is 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID22050381
Molecular FormulaC21H16BrF4NO4
Molecular Weight502.26 g/mol
Exact Mass501.02
IUPAC Name3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F
InChIInChI=1S/C21H16BrF4NO4/c1-11-6-18(31-10-12-2-3-13(23)7-15(12)24)19(22)21(29)27(11)20-16(25)8-14(9-17(20)26)30-5-4-28/h2-3,6-9,28H,4-5,10H2,1H3
InChIKeyXCBLJZGLPCFIHU-UHFFFAOYSA-N
XLogP4.41
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Bromo-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22049990
2-[4-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-3,5-difluorophenoxy]acetamide
CID 22050030
3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-methylpyridin-2(1H)-one
CID 22050143
4-[(4-Fluorophenyl)methoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
CID 46911512
4-(4-Fluorobenzyloxy)-1-{4-[(1-hydroxycyclopropyl)methoxy]-3-methylphenyl}pyridin-2(1H)-one
CID 53476614
5-(4-Fluorophenyl)-4-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507657
5-(4-Fluorophenyl)-1-[4-(2-methoxyethoxy)phenyl]-4-methylpyridin-2-one
CID 73672832
1-(4-Fluorophenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
CID 134912703
1-(4-Fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
CID 134912834
N-[4-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]acetamide
CID 34529752
Ethyl [2-({[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridin-4-yl]oxy}methyl)-5-fluorophenoxy]acetate
CID 21035357
5-Bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 22050381) is 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F.
What is the InChIKey of 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is XCBLJZGLPCFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4NO4/c1-11-6-18(31-10-12-2-3-13(23)7-15(12)24)19(22)21(29)27(11)20-16(25)8-14(9-17(20)26)30-5-4-28/h2-3,6-9,28H,4-5,10H2,1H3.
What are the key properties of 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 502.26 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 22050381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).