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

C18H17F2INO2Y- — CID 153451589

IUPAC6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C18H17F2INO2.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;/h5-6,10,15,17H,7,9,11H2,1-2H3;/q-1;
InChIKeyXEOPOKSDLCYZBX-UHFFFAOYSA-N
MW533.15 g/mol
LogP3.84
Rot. Bonds5

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

6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451589) has the molecular formula C18H17F2INO2Y- and a molecular weight of 533.15 g/mol. Its IUPAC name is 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451589
Molecular FormulaC18H17F2INO2Y-
Molecular Weight533.15 g/mol
Exact Mass532.93
IUPAC Name6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C18H17F2INO2.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;/h5-6,10,15,17H,7,9,11H2,1-2H3;/q-1;
InChIKeyXEOPOKSDLCYZBX-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.15
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450826
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-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451531
3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451557
3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450860
2-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 159380388
1-(2,2-difluoroethyl)-6-(2-fluoro-4-hydroxyphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451260
1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451508

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 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) is 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(C)c1.[Y].
What is the InChIKey of 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is XEOPOKSDLCYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2INO2.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;/h5-6,10,15,17H,7,9,11H2,1-2H3;/q-1;.
What are the key properties of 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 533.15 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).