5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium

C16H16BrFNO2Y- — CID 162077228

IUPAC5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(Br)=C[C-]=C(c2ccc(OCOC)cc2F)N1CC.[Y]
InChIInChI=1S/C16H16BrFNO2.Y/c1-4-19-11(2)14(17)7-8-16(19)13-6-5-12(9-15(13)18)21-10-20-3;/h5-7,9H,2,4,10H2,1,3H3;/q-1;
InChIKeyJMRHSFZTUPBTPU-UHFFFAOYSA-N
MW442.12 g/mol
LogP4.08
Rot. Bonds5

About 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium

5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 162077228) has the molecular formula C16H16BrFNO2Y- and a molecular weight of 442.12 g/mol. Its IUPAC name is 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID162077228
Molecular FormulaC16H16BrFNO2Y-
Molecular Weight442.12 g/mol
Exact Mass440.94
IUPAC Name5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(Br)=C[C-]=C(c2ccc(OCOC)cc2F)N1CC.[Y]
InChIInChI=1S/C16H16BrFNO2.Y/c1-4-19-11(2)14(17)7-8-16(19)13-6-5-12(9-15(13)18)21-10-20-3;/h5-7,9H,2,4,10H2,1,3H3;/q-1;
InChIKeyJMRHSFZTUPBTPU-UHFFFAOYSA-N
XLogP4.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-fluoro-4-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160771850
5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159017015
5-bromo-1-ethyl-6-methylidene-2-(2,4,6-trifluorophenyl)-3H-pyridin-3-ide;yttrium
CID 160701874
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158191537
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-ethyl-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159431424
3-chloro-1-ethyl-6-[2-fluoro-4-(2-methoxyethoxy)phenyl]-2-methylidenepyridine
CID 159372256
5-chloro-2-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 157452947
1-(2,2-difluoroethyl)-2-(2-fluoro-4-methoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159145703
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
2-fluoro-4-(methoxymethoxy)-1-methylbenzene
CID 54289403
2-(4-chloro-2-fluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159756936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium (CID 162077228) is 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium is C=C1C(Br)=C[C-]=C(c2ccc(OCOC)cc2F)N1CC.[Y].
What is the InChIKey of 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is JMRHSFZTUPBTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFNO2.Y/c1-4-19-11(2)14(17)7-8-16(19)13-6-5-12(9-15(13)18)21-10-20-3;/h5-7,9H,2,4,10H2,1,3H3;/q-1;.
What are the key properties of 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium?
5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 442.12 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 162077228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).