6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C17H15BrF2NO2Y- — CID 153452019

IUPAC6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C17H15BrF2NO2.Y/c1-3-8-23-12-5-6-13(14(18)9-12)15-7-4-11(2)17(22)21(15)10-16(19)20;/h1,5-6,9,11,16H,4,8,10H2,2H3;/q-1;
InChIKeyJYCJYLQCGRWAAJ-UHFFFAOYSA-N
MW472.12 g/mol
LogP3.74
Rot. Bonds5

About 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153452019) has the molecular formula C17H15BrF2NO2Y- and a molecular weight of 472.12 g/mol. Its IUPAC name is 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153452019
Molecular FormulaC17H15BrF2NO2Y-
Molecular Weight472.12 g/mol
Exact Mass470.93
IUPAC Name6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C17H15BrF2NO2.Y/c1-3-8-23-12-5-6-13(14(18)9-12)15-7-4-11(2)17(22)21(15)10-16(19)20;/h1,5-6,9,11,16H,4,8,10H2,2H3;/q-1;
InChIKeyJYCJYLQCGRWAAJ-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.12
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153451739
2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450602
6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451252
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450648
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450818
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451949
6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451589
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450826
6-(2-bromo-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450986
6-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450784
3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451057

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153452019) is 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC(F)F)c(Br)c1.[Y].
What is the InChIKey of 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is JYCJYLQCGRWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2NO2.Y/c1-3-8-23-12-5-6-13(14(18)9-12)15-7-4-11(2)17(22)21(15)10-16(19)20;/h1,5-6,9,11,16H,4,8,10H2,2H3;/q-1;.
What are the key properties of 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 472.12 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153452019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).