1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C14H15INO2Y- — CID 153451807

IUPAC1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(O)cc1C.[Y]
InChIInChI=1S/C14H15INO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-5,8,12,17H,3,6H2,1-2H3;/q-1;
InChIKeyYTZZMQZYSIZTHQ-UHFFFAOYSA-N
MW445.09 g/mol
LogP2.90
Rot. Bonds2

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

1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451807) has the molecular formula C14H15INO2Y- and a molecular weight of 445.09 g/mol. Its IUPAC name is 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451807
Molecular FormulaC14H15INO2Y-
Molecular Weight445.09 g/mol
Exact Mass444.92
IUPAC Name1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(O)cc1C.[Y]
InChIInChI=1S/C14H15INO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-5,8,12,17H,3,6H2,1-2H3;/q-1;
InChIKeyYTZZMQZYSIZTHQ-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.09
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451807) is 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCN1C(=O)C(I)C[C-]=C1c1ccc(O)cc1C.[Y].
What is the InChIKey of 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is YTZZMQZYSIZTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15INO2.Y/c1-3-16-13(7-6-12(15)14(16)18)11-5-4-10(17)8-9(11)2;/h4-5,8,12,17H,3,6H2,1-2H3;/q-1;.
What are the key properties of 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 445.09 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).