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

C16H14BrClNO2Y- — CID 153451252

IUPAC6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC)c(Br)c1.[Y]
InChIInChI=1S/C16H14BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-6,10,14H,4,7,9H2,2H3;/q-1;
InChIKeyQWPGTDZDMDXXJS-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.46
Rot. Bonds4

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

6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451252) has the molecular formula C16H14BrClNO2Y- and a molecular weight of 456.56 g/mol. Its IUPAC name is 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451252
Molecular FormulaC16H14BrClNO2Y-
Molecular Weight456.56 g/mol
Exact Mass454.90
IUPAC Name6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC)c(Br)c1.[Y]
InChIInChI=1S/C16H14BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-6,10,14H,4,7,9H2,2H3;/q-1;
InChIKeyQWPGTDZDMDXXJS-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451459
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450648
6-(2-bromo-4-prop-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452019
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
2-(2-bromo-4-prop-2-ynoxyphenyl)-5-chloro-1-ethyl-3H-pyridin-3-id-6-one;yttrium
CID 158882413
3-bromo-6-(2,4-dibromophenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450438
2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450602
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
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-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451252) is 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C#CCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC)c(Br)c1.[Y].
What is the InChIKey of 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is QWPGTDZDMDXXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClNO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h1,5-6,10,14H,4,7,9H2,2H3;/q-1;.
What are the key properties of 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 456.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-prop-2-ynoxyphenyl)-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).