2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

C17H17BrF2NO3Y- — CID 160800626

IUPAC2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCOCCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C17H17BrF2NO3.Y/c1-11-3-6-15(21(17(11)22)10-16(19)20)13-5-4-12(9-14(13)18)24-8-7-23-2;/h3-5,9,16H,7-8,10H2,1-2H3;/q-1;
InChIKeyTXPOZWLKAXMVFA-UHFFFAOYSA-N
MW490.13 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium

2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 160800626) has the molecular formula C17H17BrF2NO3Y- and a molecular weight of 490.13 g/mol. Its IUPAC name is 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID160800626
Molecular FormulaC17H17BrF2NO3Y-
Molecular Weight490.13 g/mol
Exact Mass488.94
IUPAC Name2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCOCCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C17H17BrF2NO3.Y/c1-11-3-6-15(21(17(11)22)10-16(19)20)13-5-4-12(9-14(13)18)24-8-7-23-2;/h3-5,9,16H,7-8,10H2,1-2H3;/q-1;
InChIKeyTXPOZWLKAXMVFA-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.13
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158969829
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
3-chloro-1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160891004
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 162035495
2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 160607048
2-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159983160
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450326
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
CID 158395133
5-chloro-2-(4-chloro-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159462140
3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
3-bromo-1-ethyl-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160746316

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (CID 160800626) is 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is COCCOc1ccc(-c2[c-]cc(C)c(=O)n2CC(F)F)c(Br)c1.[Y].
What is the InChIKey of 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is TXPOZWLKAXMVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2NO3.Y/c1-11-3-6-15(21(17(11)22)10-16(19)20)13-5-4-12(9-14(13)18)24-8-7-23-2;/h3-5,9,16H,7-8,10H2,1-2H3;/q-1;.
What are the key properties of 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 490.13 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 160800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).