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

C16H19INO2Y- — CID 153451026

IUPAC6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(C)c1.[Y]
InChIInChI=1S/C16H19INO2.Y/c1-4-18-15(9-8-14(17)16(18)19)13-7-6-12(20-5-2)10-11(13)3;/h6-7,10,14H,4-5,8H2,1-3H3;/q-1;
InChIKeyOPXZVJPRJNAWBO-UHFFFAOYSA-N
MW473.14 g/mol
LogP3.59
Rot. Bonds4

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

6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451026) has the molecular formula C16H19INO2Y- and a molecular weight of 473.14 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451026
Molecular FormulaC16H19INO2Y-
Molecular Weight473.14 g/mol
Exact Mass472.95
IUPAC Name6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(C)c1.[Y]
InChIInChI=1S/C16H19INO2.Y/c1-4-18-15(9-8-14(17)16(18)19)13-7-6-12(20-5-2)10-11(13)3;/h6-7,10,14H,4-5,8H2,1-3H3;/q-1;
InChIKeyOPXZVJPRJNAWBO-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.14
LogP ≤ 53.59
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

1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451807
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451951
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
6-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451054
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
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
1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451967
3-bromo-6-(4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450528
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450608
6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451511

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451026) is 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(C)c1.[Y].
What is the InChIKey of 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is OPXZVJPRJNAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19INO2.Y/c1-4-18-15(9-8-14(17)16(18)19)13-7-6-12(20-5-2)10-11(13)3;/h6-7,10,14H,4-5,8H2,1-3H3;/q-1;.
What are the key properties of 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 473.14 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).