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

C16H15ClF2NO2Y- — CID 153451693

IUPAC6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C16H15ClF2NO2.Y/c1-2-8-22-11-6-7-12(13(17)9-11)14-4-3-5-16(21)20(14)10-15(18)19;/h2,6-7,9,15H,1,3,5,8,10H2;/q-1;
InChIKeySHFWAZWNANOYRA-UHFFFAOYSA-N
MW415.66 g/mol
LogP3.93
Rot. Bonds6

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

6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451693) has the molecular formula C16H15ClF2NO2Y- and a molecular weight of 415.66 g/mol. Its IUPAC name is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451693
Molecular FormulaC16H15ClF2NO2Y-
Molecular Weight415.66 g/mol
Exact Mass414.98
IUPAC Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C16H15ClF2NO2.Y/c1-2-8-22-11-6-7-12(13(17)9-11)14-4-3-5-16(21)20(14)10-15(18)19;/h2,6-7,9,15H,1,3,5,8,10H2;/q-1;
InChIKeySHFWAZWNANOYRA-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450986
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
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-fluorophenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451775
2-[3-bromo-4-[1-(2,2-difluoroethyl)-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450818
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
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621
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-ethyl-3,4-dihydropyridin-2-one
CID 153451217
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-(2-methoxyethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451935
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451693) is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C=CCOc1ccc(C2=[C-]CCC(=O)N2CC(F)F)c(Cl)c1.[Y].
What is the InChIKey of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is SHFWAZWNANOYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2NO2.Y/c1-2-8-22-11-6-7-12(13(17)9-11)14-4-3-5-16(21)20(14)10-15(18)19;/h2,6-7,9,15H,1,3,5,8,10H2;/q-1;.
What are the key properties of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 415.66 g/mol, XLogP of 3.93, 6 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-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).