6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C17H18FINO2Y- — CID 153451951

IUPAC6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(OCC2CC2)cc1F.[Y]
InChIInChI=1S/C17H18FINO2.Y/c1-2-20-16(8-7-15(19)17(20)21)13-6-5-12(9-14(13)18)22-10-11-3-4-11;/h5-6,9,11,15H,2-4,7,10H2,1H3;/q-1;
InChIKeyJTJLECIBNORZBC-UHFFFAOYSA-N
MW503.14 g/mol
LogP3.81
Rot. Bonds5

About 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451951) has the molecular formula C17H18FINO2Y- and a molecular weight of 503.14 g/mol. Its IUPAC name is 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153451951
Molecular FormulaC17H18FINO2Y-
Molecular Weight503.14 g/mol
Exact Mass502.94
IUPAC Name6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCCN1C(=O)C(I)C[C-]=C1c1ccc(OCC2CC2)cc1F.[Y]
InChIInChI=1S/C17H18FINO2.Y/c1-2-20-16(8-7-15(19)17(20)21)13-6-5-12(9-14(13)18)22-10-11-3-4-11;/h5-6,9,11,15H,2-4,7,10H2,1H3;/q-1;
InChIKeyJTJLECIBNORZBC-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.14
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026
6-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451054
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451949
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
1-ethyl-6-(4-hydroxy-2-methylphenyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451807
6-(4-ethoxy-2-fluorophenyl)-1-ethyl-3-iodo-3,4-dihydropyridin-2-one
CID 153451550
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-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451589
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
5-chloro-2-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 157452947
2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
CID 153450602
6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-ethyl-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451453

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451951) is 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CCN1C(=O)C(I)C[C-]=C1c1ccc(OCC2CC2)cc1F.[Y].
What is the InChIKey of 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is JTJLECIBNORZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FINO2.Y/c1-2-20-16(8-7-15(19)17(20)21)13-6-5-12(9-14(13)18)22-10-11-3-4-11;/h5-6,9,11,15H,2-4,7,10H2,1H3;/q-1;.
What are the key properties of 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 503.14 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).