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

C15H14Cl2F2NO3Y- — CID 153451621

IUPAC3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C15H14Cl2F2NO3.Y/c1-22-8-23-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19;/h2-3,6,11,14H,4,7-8H2,1H3;/q-1;
InChIKeyPCDHFCHHDKPIMI-UHFFFAOYSA-N
MW454.09 g/mol
LogP3.57
Rot. Bonds6

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

3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451621) has the molecular formula C15H14Cl2F2NO3Y- and a molecular weight of 454.09 g/mol. Its IUPAC name is 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451621
Molecular FormulaC15H14Cl2F2NO3Y-
Molecular Weight454.09 g/mol
Exact Mass452.94
IUPAC Name3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C15H14Cl2F2NO3.Y/c1-22-8-23-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19;/h2-3,6,11,14H,4,7-8H2,1H3;/q-1;
InChIKeyPCDHFCHHDKPIMI-UHFFFAOYSA-N
XLogP3.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.09
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxy-2-methylphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450860
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
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-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451531
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-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450992
3-chloro-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450614
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-(2-methoxyethoxy)phenyl]-3-chloro-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450340
6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
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-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450732

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451621) is 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(Cl)c1.[Y].
What is the InChIKey of 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is PCDHFCHHDKPIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F2NO3.Y/c1-22-8-23-9-2-3-10(12(17)6-9)13-5-4-11(16)15(21)20(13)7-14(18)19;/h2-3,6,11,14H,4,7-8H2,1H3;/q-1;.
What are the key properties of 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 454.09 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).