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

C17H17ClF2NO2Y- — CID 153451557

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C17H17ClF2NO2.Y/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20;/h3-5,9,14,16H,1,6,8,10H2,2H3;/q-1;
InChIKeyWRFTZMOUPWQSAH-UHFFFAOYSA-N
MW429.68 g/mol
LogP3.81
Rot. Bonds6

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

3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451557) has the molecular formula C17H17ClF2NO2Y- and a molecular weight of 429.68 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451557
Molecular FormulaC17H17ClF2NO2Y-
Molecular Weight429.68 g/mol
Exact Mass429.00
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(Cl)C(=O)N2CC(F)F)c(C)c1.[Y]
InChIInChI=1S/C17H17ClF2NO2.Y/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20;/h3-5,9,14,16H,1,6,8,10H2,2H3;/q-1;
InChIKeyWRFTZMOUPWQSAH-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 53.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 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) is 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C=CCOc1ccc(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-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is WRFTZMOUPWQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2NO2.Y/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20;/h3-5,9,14,16H,1,6,8,10H2,2H3;/q-1;.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 429.68 g/mol, XLogP of 3.81, 6 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-(2-methyl-4-prop-2-enoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).