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

C16H12BrClNO2Y- — CID 158882413

IUPAC2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
SMILESC#CCOc1ccc(-c2[c-]cc(Cl)c(=O)n2CC)c(Br)c1.[Y]
InChIInChI=1S/C16H12BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-7,10H,4,9H2,2H3;/q-1;
InChIKeyIKJMIQPSAZUBBS-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.76
Rot. Bonds4

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

2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium (PubChem CID 158882413) has the molecular formula C16H12BrClNO2Y- and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
PubChem CID158882413
Molecular FormulaC16H12BrClNO2Y-
Molecular Weight454.54 g/mol
Exact Mass452.88
IUPAC Name2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
SMILESC#CCOc1ccc(-c2[c-]cc(Cl)c(=O)n2CC)c(Br)c1.[Y]
InChIInChI=1S/C16H12BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-7,10H,4,9H2,2H3;/q-1;
InChIKeyIKJMIQPSAZUBBS-UHFFFAOYSA-N
XLogP3.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-chloro-4-ethoxyphenyl)-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158259101
6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451252
2-(2-chloro-4-methoxyphenyl)-1-ethyl-5-iodo-3H-pyridin-3-id-6-one;yttrium
CID 158310514
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159513357
2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 161194488
2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
CID 159088322
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethylpyridin-2-one
CID 158306335
2-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160800626
6-(2-chloro-4-prop-2-ynoxyphenyl)-1,3-dimethylpyridin-2-one
CID 158647541
2-bromo-1-methyl-4-prop-2-ynoxybenzene
CID 131137666
5-bromo-2-(2-bromo-4-methoxyphenyl)-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160848103
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450648

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium (CID 158882413) is 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium is C#CCOc1ccc(-c2[c-]cc(Cl)c(=O)n2CC)c(Br)c1.[Y].
What is the InChIKey of 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is IKJMIQPSAZUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-7,10H,4,9H2,2H3;/q-1;.
What are the key properties of 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium?
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 454.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 158882413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).