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

C18H14F4NO2Y- — CID 146788159

IUPAC2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1cc(F)c(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C18H14F4NO2.Y/c1-3-4-7-25-12-8-13(19)17(14(20)9-12)15-6-5-11(2)18(24)23(15)10-16(21)22;/h5,8-9,16H,7,10H2,1-2H3;/q-1;
InChIKeyVPFJFRDYFXYAOY-UHFFFAOYSA-N
MW441.21 g/mol
LogP3.57
Rot. Bonds5

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

2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 146788159) has the molecular formula C18H14F4NO2Y- and a molecular weight of 441.21 g/mol. Its IUPAC name is 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID146788159
Molecular FormulaC18H14F4NO2Y-
Molecular Weight441.21 g/mol
Exact Mass441.00
IUPAC Name2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
SMILESCC#CCOc1cc(F)c(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y]
InChIInChI=1S/C18H14F4NO2.Y/c1-3-4-7-25-12-8-13(19)17(14(20)9-12)15-6-5-11(2)18(24)23(15)10-16(21)22;/h5,8-9,16H,7,10H2,1-2H3;/q-1;
InChIKeyVPFJFRDYFXYAOY-UHFFFAOYSA-N
XLogP3.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium (CID 146788159) is 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is CC#CCOc1cc(F)c(-c2[c-]cc(C)c(=O)n2CC(F)F)c(F)c1.[Y].
What is the InChIKey of 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is VPFJFRDYFXYAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4NO2.Y/c1-3-4-7-25-12-8-13(19)17(14(20)9-12)15-6-5-11(2)18(24)23(15)10-16(21)22;/h5,8-9,16H,7,10H2,1-2H3;/q-1;.
What are the key properties of 2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium?
2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 441.21 g/mol, XLogP of 3.57, 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-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 146788159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).