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

C15H14BrClNO2Y- — CID 158259101

IUPAC5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
SMILESCCOc1ccc(-c2[c-]cc(Br)c(=O)n2CC)c(Cl)c1.[Y]
InChIInChI=1S/C15H14BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-7,9H,3-4H2,1-2H3;/q-1;
InChIKeyUBYAWCAZHAIDGM-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.15
Rot. Bonds4

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

5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 158259101) has the molecular formula C15H14BrClNO2Y- and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID158259101
Molecular FormulaC15H14BrClNO2Y-
Molecular Weight444.55 g/mol
Exact Mass442.90
IUPAC Name5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
SMILESCCOc1ccc(-c2[c-]cc(Br)c(=O)n2CC)c(Cl)c1.[Y]
InChIInChI=1S/C15H14BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-7,9H,3-4H2,1-2H3;/q-1;
InChIKeyUBYAWCAZHAIDGM-UHFFFAOYSA-N
XLogP4.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 159568272
2-(2-chloro-4-methoxyphenyl)-1-ethyl-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 158310514
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
5-bromo-1-ethyl-2-(4-hydroxy-2-methylphenyl)-3H-pyridin-3-id-6-one;yttrium
CID 157387497
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethylpyridin-2-one
CID 158306335
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
1-(2,2-difluoroethyl)-2-(4-ethoxy-2-fluorophenyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158969829
2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 161194488
5-bromo-2-(2-bromo-4-methoxyphenyl)-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160848103
2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68532315
3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium (CID 158259101) is 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium is CCOc1ccc(-c2[c-]cc(Br)c(=O)n2CC)c(Cl)c1.[Y].
What is the InChIKey of 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is UBYAWCAZHAIDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClNO2.Y/c1-3-18-14(8-7-12(16)15(18)19)11-6-5-10(20-4-2)9-13(11)17;/h5-7,9H,3-4H2,1-2H3;/q-1;.
What are the key properties of 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 444.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 158259101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).