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

C15H16BrClNO3Y- — CID 153450808

IUPAC3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(Cl)c1.[Y]
InChIInChI=1S/C15H16BrClNO3.Y/c1-18-14(6-5-12(16)15(18)19)11-4-3-10(9-13(11)17)21-8-7-20-2;/h3-4,9,12H,5,7-8H2,1-2H3;/q-1;
InChIKeySFZBVJJWHXBXFK-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.13
Rot. Bonds5

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

3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450808) has the molecular formula C15H16BrClNO3Y- and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450808
Molecular FormulaC15H16BrClNO3Y-
Molecular Weight462.56 g/mol
Exact Mass460.91
IUPAC Name3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(Cl)c1.[Y]
InChIInChI=1S/C15H16BrClNO3.Y/c1-18-14(6-5-12(16)15(18)19)11-4-3-10(9-13(11)17)21-8-7-20-2;/h3-4,9,12H,5,7-8H2,1-2H3;/q-1;
InChIKeySFZBVJJWHXBXFK-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.13
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-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451511
3-chloro-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450614
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-bromo-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451288
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-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
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-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-(2,4-dichlorophenyl)-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450394
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450808) is 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COCCOc1ccc(C2=[C-]CC(Br)C(=O)N2C)c(Cl)c1.[Y].
What is the InChIKey of 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is SFZBVJJWHXBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClNO3.Y/c1-18-14(6-5-12(16)15(18)19)11-4-3-10(9-13(11)17)21-8-7-20-2;/h3-4,9,12H,5,7-8H2,1-2H3;/q-1;.
What are the key properties of 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 462.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).