3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C15H15ClF2NO2Y- — CID 153450860

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C15H15ClF2NO2.Y/c1-9-7-10(21-2)3-4-11(9)13-6-5-12(16)15(20)19(13)8-14(17)18;/h3-4,7,12,14H,5,8H2,1-2H3;/q-1;
InChIKeyNECAPSBRMGLPHG-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.25
Rot. Bonds4

About 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450860) has the molecular formula C15H15ClF2NO2Y- and a molecular weight of 403.65 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450860
Molecular FormulaC15H15ClF2NO2Y-
Molecular Weight403.65 g/mol
Exact Mass402.98
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C15H15ClF2NO2.Y/c1-9-7-10(21-2)3-4-11(9)13-6-5-12(16)15(20)19(13)8-14(17)18;/h3-4,7,12,14H,5,8H2,1-2H3;/q-1;
InChIKeyNECAPSBRMGLPHG-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.25
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-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451557
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451589
6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732
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-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
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-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451558
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-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451531
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450860) is 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(C)c1.[Y].
What is the InChIKey of 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is NECAPSBRMGLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2NO2.Y/c1-9-7-10(21-2)3-4-11(9)13-6-5-12(16)15(20)19(13)8-14(17)18;/h3-4,7,12,14H,5,8H2,1-2H3;/q-1;.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 403.65 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).