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

C13H8BrF2INO2Y- — CID 160607048

IUPAC2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2ccc(O)cc2Br)n1CC(F)F.[Y]
InChIInChI=1S/C13H8BrF2INO2.Y/c14-9-5-7(19)1-2-8(9)11-4-3-10(17)13(20)18(11)6-12(15)16;/h1-3,5,12,19H,6H2;/q-1;
InChIKeyUEUCANLSEXKEJE-UHFFFAOYSA-N
MW543.92 g/mol
LogP3.65
Rot. Bonds3

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

2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (PubChem CID 160607048) has the molecular formula C13H8BrF2INO2Y- and a molecular weight of 543.92 g/mol. Its IUPAC name is 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
PubChem CID160607048
Molecular FormulaC13H8BrF2INO2Y-
Molecular Weight543.92 g/mol
Exact Mass542.78
IUPAC Name2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2ccc(O)cc2Br)n1CC(F)F.[Y]
InChIInChI=1S/C13H8BrF2INO2.Y/c14-9-5-7(19)1-2-8(9)11-4-3-10(17)13(20)18(11)6-12(15)16;/h1-3,5,12,19H,6H2;/q-1;
InChIKeyUEUCANLSEXKEJE-UHFFFAOYSA-N
XLogP3.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (CID 160607048) is 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is O=c1c(I)c[c-]c(-c2ccc(O)cc2Br)n1CC(F)F.[Y].
What is the InChIKey of 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is UEUCANLSEXKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2INO2.Y/c14-9-5-7(19)1-2-8(9)11-4-3-10(17)13(20)18(11)6-12(15)16;/h1-3,5,12,19H,6H2;/q-1;.
What are the key properties of 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 543.92 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-hydroxyphenyl)-1-(2,2-difluoroethyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 160607048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).