3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one

C17H13Br2F2NO2 — CID 148869739

IUPAC3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
SMILESCC#CCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1
InChIInChI=1S/C17H13Br2F2NO2/c1-2-3-8-24-11-4-5-12(14(19)9-11)15-7-6-13(18)17(23)22(15)10-16(20)21/h4-7,9,16H,8,10H2,1H3
InChIKeyGDLKZWXXWJEQKJ-UHFFFAOYSA-N
MW461.10 g/mol
LogP4.71
Rot. Bonds5

About 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one

3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one (PubChem CID 148869739) has the molecular formula C17H13Br2F2NO2 and a molecular weight of 461.10 g/mol. Its IUPAC name is 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
PubChem CID148869739
Molecular FormulaC17H13Br2F2NO2
Molecular Weight461.10 g/mol
Exact Mass458.93
IUPAC Name3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
SMILESCC#CCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1
InChIInChI=1S/C17H13Br2F2NO2/c1-2-3-8-24-11-4-5-12(14(19)9-11)15-7-6-13(18)17(23)22(15)10-16(20)21/h4-7,9,16H,8,10H2,1H3
InChIKeyGDLKZWXXWJEQKJ-UHFFFAOYSA-N
XLogP4.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.10
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
CID 158796658
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethylpyridin-2-one
CID 158306335
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
CID 158395133
6-(2-bromo-4-methoxyphenyl)-1-(2,2-difluoroethyl)-3-iodopyridin-2-one
CID 159368712
6-(4-but-2-ynoxy-2-fluorophenyl)-3-chloro-1-ethylpyridin-2-one
CID 149123787
6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
CID 160955775
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388
2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159983160
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159513357
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 162035495

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one?
The IUPAC name of 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one (CID 148869739) is 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one is CC#CCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one?
The InChIKey is GDLKZWXXWJEQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F2NO2/c1-2-3-8-24-11-4-5-12(14(19)9-11)15-7-6-13(18)17(23)22(15)10-16(20)21/h4-7,9,16H,8,10H2,1H3.
What are the key properties of 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one?
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one has a molecular weight of 461.10 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one is sourced from PubChem (CID 148869739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).