6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C14H14ClINO3Y- — CID 153450992

IUPAC6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCOc1ccc(C2=[C-]CC(I)C(=O)N2C)c(Cl)c1.[Y]
InChIInChI=1S/C14H14ClINO3.Y/c1-17-13(6-5-12(16)14(17)18)10-4-3-9(7-11(10)15)20-8-19-2;/h3-4,7,12H,5,8H2,1-2H3;/q-1;
InChIKeyNPKHGLIUHVCXQG-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.13
Rot. Bonds4

About 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450992) has the molecular formula C14H14ClINO3Y- and a molecular weight of 495.53 g/mol. Its IUPAC name is 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450992
Molecular FormulaC14H14ClINO3Y-
Molecular Weight495.53 g/mol
Exact Mass494.88
IUPAC Name6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCOCOc1ccc(C2=[C-]CC(I)C(=O)N2C)c(Cl)c1.[Y]
InChIInChI=1S/C14H14ClINO3.Y/c1-17-13(6-5-12(16)14(17)18)10-4-3-9(7-11(10)15)20-8-19-2;/h3-4,7,12H,5,8H2,1-2H3;/q-1;
InChIKeyNPKHGLIUHVCXQG-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dichlorophenyl)-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450394
3-chloro-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450614
3-bromo-6-[2-chloro-4-(2-methoxyethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450808
6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450934
3-bromo-6-[2-bromo-4-(methoxymethoxy)phenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451288
3-chloro-6-[2-chloro-4-(methoxymethoxy)phenyl]-1-(2,2-difluoroethyl)-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451621
6-(2-chloro-4-prop-2-enoxyphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451427
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-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)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451531
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451511
6-(4-ethoxy-2-methylphenyl)-1-ethyl-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451026

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The IUPAC name of 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450992) is 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.
What is the SMILES notation for 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The canonical SMILES for 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is COCOc1ccc(C2=[C-]CC(I)C(=O)N2C)c(Cl)c1.[Y].
What is the InChIKey of 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is NPKHGLIUHVCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClINO3.Y/c1-17-13(6-5-12(16)14(17)18)10-4-3-9(7-11(10)15)20-8-19-2;/h3-4,7,12H,5,8H2,1-2H3;/q-1;.
What are the key properties of 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 495.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(methoxymethoxy)phenyl]-3-iodo-1-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).