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

C16H16ClINO2Y- — CID 153451427

IUPAC6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C16H16ClINO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h3,5-6,10,14H,1,4,7,9H2,2H3;/q-1;
InChIKeyAKVJXBNXOAGAFJ-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.10
Rot. Bonds5

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

6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451427) has the molecular formula C16H16ClINO2Y- and a molecular weight of 505.57 g/mol. Its IUPAC name is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451427
Molecular FormulaC16H16ClINO2Y-
Molecular Weight505.57 g/mol
Exact Mass504.90
IUPAC Name6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESC=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(Cl)c1.[Y]
InChIInChI=1S/C16H16ClINO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h3,5-6,10,14H,1,4,7,9H2,2H3;/q-1;
InChIKeyAKVJXBNXOAGAFJ-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.10
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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Related Compounds

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-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
3-bromo-6-(2-chloro-4-ethoxyphenyl)-1-ethyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450736
6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453
6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451951
6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450992
6-(2-chloro-4-prop-2-ynoxyphenyl)-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450648
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-prop-2-enoxyphenyl)-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451693
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one
CID 153451217
1-ethyl-3-iodo-6-(4-methoxyphenyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451967
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451807

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451427) is 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-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-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is C=CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC)c(Cl)c1.[Y].
What is the InChIKey of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is AKVJXBNXOAGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClINO2.Y/c1-3-9-21-11-5-6-12(13(17)10-11)15-8-7-14(18)16(20)19(15)4-2;/h3,5-6,10,14H,1,4,7,9H2,2H3;/q-1;.
What are the key properties of 6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 505.57 g/mol, XLogP of 4.10, 5 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-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).