1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C16H18F2NO3Y- — CID 153451935

IUPAC1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y]
InChIInChI=1S/C16H18F2NO3.Y/c1-21-9-10-22-13-7-5-12(6-8-13)14-3-2-4-16(20)19(14)11-15(17)18;/h5-8,15H,2,4,9-11H2,1H3;/q-1;
InChIKeyRMZDVNFBMGKBPL-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.74
Rot. Bonds7

About 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451935) has the molecular formula C16H18F2NO3Y- and a molecular weight of 399.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451935
Molecular FormulaC16H18F2NO3Y-
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y]
InChIInChI=1S/C16H18F2NO3.Y/c1-21-9-10-22-13-7-5-12(6-8-13)14-3-2-4-16(20)19(14)11-15(17)18;/h5-8,15H,2,4,9-11H2,1H3;/q-1;
InChIKeyRMZDVNFBMGKBPL-UHFFFAOYSA-N
XLogP2.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153452049
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-fluorophenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451775
1-ethyl-6-[4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451669
1-(2,2-difluoroethyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160689185
6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451693
6-(2-bromo-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450986
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450818
6-[2-bromo-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450326
1-(2,2-difluoroethyl)-5-iodo-2-[4-(3-methoxypropoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160772540
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451935) is 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COCCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)cc1.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is RMZDVNFBMGKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2NO3.Y/c1-21-9-10-22-13-7-5-12(6-8-13)14-3-2-4-16(20)19(14)11-15(17)18;/h5-8,15H,2,4,9-11H2,1H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 399.23 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).