3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C16H19BrNO3Y- — CID 153451511

IUPAC3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(C)c1.[Y]
InChIInChI=1S/C16H19BrNO3.Y/c1-11-10-12(21-9-8-20-3)4-5-13(11)15-7-6-14(17)16(19)18(15)2;/h4-5,10,14H,6,8-9H2,1-3H3;/q-1;
InChIKeyBKGDRWKMSHRAAC-UHFFFAOYSA-N
MW442.14 g/mol
LogP2.79
Rot. Bonds5

About 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451511) has the molecular formula C16H19BrNO3Y- and a molecular weight of 442.14 g/mol. Its IUPAC name is 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451511
Molecular FormulaC16H19BrNO3Y-
Molecular Weight442.14 g/mol
Exact Mass440.96
IUPAC Name3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(C)c1.[Y]
InChIInChI=1S/C16H19BrNO3.Y/c1-11-10-12(21-9-8-20-3)4-5-13(11)15-7-6-14(17)16(19)18(15)2;/h4-5,10,14H,6,8-9H2,1-3H3;/q-1;
InChIKeyBKGDRWKMSHRAAC-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450808
3-bromo-6-[2-bromo-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451288
3-chloro-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450614
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450326
3-bromo-6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450466
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
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
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-methylpyridin-2-one
CID 157332522

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451511) is 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(C)c1.[Y].
What is the InChIKey of 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is BKGDRWKMSHRAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrNO3.Y/c1-11-10-12(21-9-8-20-3)4-5-13(11)15-7-6-14(17)16(19)18(15)2;/h4-5,10,14H,6,8-9H2,1-3H3;/q-1;.
What are the key properties of 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 442.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).