6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C17H18NO2Y- — CID 153450898

IUPAC6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2C)cc1.[Y]
InChIInChI=1S/C17H18NO2.Y/c1-4-5-12-20-15-9-7-14(8-10-15)16-11-6-13(2)17(19)18(16)3;/h7-10,13H,6,12H2,1-3H3;/q-1;
InChIKeyWAIQWQSUZODNSA-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.73
Rot. Bonds3

About 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450898) has the molecular formula C17H18NO2Y- and a molecular weight of 357.24 g/mol. Its IUPAC name is 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450898
Molecular FormulaC17H18NO2Y-
Molecular Weight357.24 g/mol
Exact Mass357.04
IUPAC Name6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2C)cc1.[Y]
InChIInChI=1S/C17H18NO2.Y/c1-4-5-12-20-15-9-7-14(8-10-15)16-11-6-13(2)17(19)18(16)3;/h7-10,13H,6,12H2,1-3H3;/q-1;
InChIKeyWAIQWQSUZODNSA-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450898) is 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2C)cc1.[Y].
What is the InChIKey of 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is WAIQWQSUZODNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2.Y/c1-4-5-12-20-15-9-7-14(8-10-15)16-11-6-13(2)17(19)18(16)3;/h7-10,13H,6,12H2,1-3H3;/q-1;.
What are the key properties of 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 357.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-2-ynoxyphenyl)-1,3-dimethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).