3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C15H16BrClNO2Y- — CID 153450736

IUPAC3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C15H16BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-6,9,12H,3-4,7H2,1-2H3;/q-1;
InChIKeyFTTDOBPVSARDGI-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.90
Rot. Bonds4

About 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450736) has the molecular formula C15H16BrClNO2Y- and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450736
Molecular FormulaC15H16BrClNO2Y-
Molecular Weight446.56 g/mol
Exact Mass444.91
IUPAC Name3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C15H16BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-6,9,12H,3-4,7H2,1-2H3;/q-1;
InChIKeyFTTDOBPVSARDGI-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.90
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'}

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Related Compounds

3-bromo-6-(4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450528
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-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450648
3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450808
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
3-bromo-6-(2,4-dibromophenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450438
3-bromo-1-ethyl-6-(2-ethylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450542
6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451252
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
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 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450736) is 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCOc1ccc(C2=[C-]CC(Br)C(=O)N2CC)c(Cl)c1.[Y].
What is the InChIKey of 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is FTTDOBPVSARDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-6,9,12H,3-4,7H2,1-2H3;/q-1;.
What are the key properties of 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 446.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).