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

C16H14ClF2INO2Y- — CID 153451531

IUPAC6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C16H14ClF2INO2.Y/c1-2-7-23-10-3-4-11(12(17)8-10)14-6-5-13(20)16(22)21(14)9-15(18)19;/h2-4,8,13,15H,1,5,7,9H2;/q-1;
InChIKeyVSWZMTWRSRIUET-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.35
Rot. Bonds6

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

6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451531) has the molecular formula C16H14ClF2INO2Y- and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451531
Molecular FormulaC16H14ClF2INO2Y-
Molecular Weight541.55 g/mol
Exact Mass540.88
IUPAC Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C16H14ClF2INO2.Y/c1-2-7-23-10-3-4-11(12(17)8-10)14-6-5-13(20)16(22)21(14)9-15(18)19;/h2-4,8,13,15H,1,5,7,9H2;/q-1;
InChIKeyVSWZMTWRSRIUET-UHFFFAOYSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.35
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-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)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451531) is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-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)-3-iodo-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)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Cl)c1.[Y].
What is the InChIKey of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is VSWZMTWRSRIUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2INO2.Y/c1-2-7-23-10-3-4-11(12(17)8-10)14-6-5-13(20)16(22)21(14)9-15(18)19;/h2-4,8,13,15H,1,5,7,9H2;/q-1;.
What are the key properties of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-chloro-4-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 541.55 g/mol, XLogP of 4.35, 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)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).