2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

C18H15F2INO2Y- — CID 159380388

IUPAC2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C18H15F2INO2.Y/c1-3-4-9-24-13-5-6-14(12(2)10-13)16-8-7-15(21)18(23)22(16)11-17(19)20;/h5-7,10,17H,9,11H2,1-2H3;/q-1;
InChIKeyDMHYPULMUYDUHB-UHFFFAOYSA-N
MW531.13 g/mol
LogP3.89
Rot. Bonds5

About 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (PubChem CID 159380388) has the molecular formula C18H15F2INO2Y- and a molecular weight of 531.13 g/mol. Its IUPAC name is 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
PubChem CID159380388
Molecular FormulaC18H15F2INO2Y-
Molecular Weight531.13 g/mol
Exact Mass530.92
IUPAC Name2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C18H15F2INO2.Y/c1-3-4-9-24-13-5-6-14(12(2)10-13)16-8-7-15(21)18(23)22(16)11-17(19)20;/h5-7,10,17H,9,11H2,1-2H3;/q-1;
InChIKeyDMHYPULMUYDUHB-UHFFFAOYSA-N
XLogP3.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 146788159
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159513357
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
1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158969829
5-chloro-2-(4-chloro-2-methylphenyl)-1-(2,2-difluoroethyl)-3H-pyridin-3-id-6-one;yttrium
CID 159462140
2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 160607048
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 148869739
2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160800626
6-(4-but-2-ynoxy-2-methylphenyl)-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451411
1-(2,2-difluoroethyl)-5-iodo-2-(2,4,6-trifluorophenyl)-3H-pyridin-3-id-6-one;yttrium
CID 159429432
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (CID 159380388) is 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is CC#CCOc1ccc(-c2[c-]cc(I)c(=O)n2CC(F)F)c(C)c1.[Y].
What is the InChIKey of 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is DMHYPULMUYDUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2INO2.Y/c1-3-4-9-24-13-5-6-14(12(2)10-13)16-8-7-15(21)18(23)22(16)11-17(19)20;/h5-7,10,17H,9,11H2,1-2H3;/q-1;.
What are the key properties of 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 531.13 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 159380388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).