6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C15H14BrF2INO2Y- — CID 153450732

IUPAC6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H14BrF2INO2.Y/c1-2-22-9-3-4-10(11(16)7-9)13-6-5-12(19)15(21)20(13)8-14(17)18;/h3-4,7,12,14H,2,5,8H2,1H3;/q-1;
InChIKeyOZCYEUVZAKERRW-UHFFFAOYSA-N
MW573.99 g/mol
LogP4.29
Rot. Bonds5

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

6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450732) has the molecular formula C15H14BrF2INO2Y- and a molecular weight of 573.99 g/mol. Its IUPAC name is 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450732
Molecular FormulaC15H14BrF2INO2Y-
Molecular Weight573.99 g/mol
Exact Mass572.83
IUPAC Name6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Br)c1.[Y]
InChIInChI=1S/C15H14BrF2INO2.Y/c1-2-22-9-3-4-10(11(16)7-9)13-6-5-12(19)15(21)20(13)8-14(17)18;/h3-4,7,12,14H,2,5,8H2,1H3;/q-1;
InChIKeyOZCYEUVZAKERRW-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.99
LogP ≤ 54.29
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'}

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Related Compounds

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-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450784
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-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452019
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
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-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
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)-6-(4-ethoxy-2-fluorophenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451775
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-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451951

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450732) is 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Br)c1.[Y].
What is the InChIKey of 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is OZCYEUVZAKERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2INO2.Y/c1-2-22-9-3-4-10(11(16)7-9)13-6-5-12(19)15(21)20(13)8-14(17)18;/h3-4,7,12,14H,2,5,8H2,1H3;/q-1;.
What are the key properties of 6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 573.99 g/mol, XLogP of 4.29, 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-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).