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

C14H15INO2Y- — CID 153451967

IUPAC1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(OC)cc1.[Y]
InChIInChI=1S/C14H15INO2.Y/c1-3-16-13(9-8-12(15)14(16)17)10-4-6-11(18-2)7-5-10;/h4-7,12H,3,8H2,1-2H3;/q-1;
InChIKeyMLVGNWPIPNVXGV-UHFFFAOYSA-N
MW445.09 g/mol
LogP2.89
Rot. Bonds3

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

1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451967) has the molecular formula C14H15INO2Y- and a molecular weight of 445.09 g/mol. Its IUPAC name is 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451967
Molecular FormulaC14H15INO2Y-
Molecular Weight445.09 g/mol
Exact Mass444.92
IUPAC Name1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(OC)cc1.[Y]
InChIInChI=1S/C14H15INO2.Y/c1-3-16-13(9-8-12(15)14(16)17)10-4-6-11(18-2)7-5-10;/h4-7,12H,3,8H2,1-2H3;/q-1;
InChIKeyMLVGNWPIPNVXGV-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.09
LogP ≤ 52.89
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

6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
3-bromo-6-(4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450528
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-ethoxy-2,6-difluorophenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451054
6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451951
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451807
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450992
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451967) is 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCN1C(=O)C(I)C[C-]=C1c1ccc(OC)cc1.[Y].
What is the InChIKey of 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is MLVGNWPIPNVXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15INO2.Y/c1-3-16-13(9-8-12(15)14(16)17)10-4-6-11(18-2)7-5-10;/h4-7,12H,3,8H2,1-2H3;/q-1;.
What are the key properties of 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 445.09 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).