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

C17H17ClNO2Y- — CID 153450648

IUPAC6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C17H17ClNO2.Y/c1-4-10-21-13-7-8-14(15(18)11-13)16-9-6-12(3)17(20)19(16)5-2;/h1,7-8,11-12H,5-6,10H2,2-3H3;/q-1;
InChIKeyHTIRMOKTRZSQMY-UHFFFAOYSA-N
MW391.69 g/mol
LogP3.38
Rot. Bonds4

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

6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450648) has the molecular formula C17H17ClNO2Y- and a molecular weight of 391.69 g/mol. Its IUPAC name is 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450648
Molecular FormulaC17H17ClNO2Y-
Molecular Weight391.69 g/mol
Exact Mass391.00
IUPAC Name6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C17H17ClNO2.Y/c1-4-10-21-13-7-8-14(15(18)11-13)16-9-6-12(3)17(20)19(16)5-2;/h1,7-8,11-12H,5-6,10H2,2-3H3;/q-1;
InChIKeyHTIRMOKTRZSQMY-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.69
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
2-[3-chloro-4-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153451739
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-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
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450608
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450826
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-prop-2-ynoxyphenyl)-1,3-dimethylpyridin-2-one
CID 158647541
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
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-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450648) is 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C#CCOc1ccc(C2=[C-]CC(C)C(=O)N2CC)c(Cl)c1.[Y].
What is the InChIKey of 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is HTIRMOKTRZSQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClNO2.Y/c1-4-10-21-13-7-8-14(15(18)11-13)16-9-6-12(3)17(20)19(16)5-2;/h1,7-8,11-12H,5-6,10H2,2-3H3;/q-1;.
What are the key properties of 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 391.69 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).