5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

C16H16BrFNOY- — CID 159017015

IUPAC5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(Br)=C[C-]=C(c2ccc(OCCC)cc2F)N1C.[Y]
InChIInChI=1S/C16H16BrFNO.Y/c1-4-9-20-12-5-6-13(15(18)10-12)16-8-7-14(17)11(2)19(16)3;/h5-7,10H,2,4,9H2,1,3H3;/q-1;
InChIKeyLOWOSFIAOJRQML-UHFFFAOYSA-N
MW426.12 g/mol
LogP4.49
Rot. Bonds4

About 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 159017015) has the molecular formula C16H16BrFNOY- and a molecular weight of 426.12 g/mol. Its IUPAC name is 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID159017015
Molecular FormulaC16H16BrFNOY-
Molecular Weight426.12 g/mol
Exact Mass424.95
IUPAC Name5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(Br)=C[C-]=C(c2ccc(OCCC)cc2F)N1C.[Y]
InChIInChI=1S/C16H16BrFNO.Y/c1-4-9-20-12-5-6-13(15(18)10-12)16-8-7-14(17)11(2)19(16)3;/h5-7,10H,2,4,9H2,1,3H3;/q-1;
InChIKeyLOWOSFIAOJRQML-UHFFFAOYSA-N
XLogP4.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.12
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-ethyl-2-[2-fluoro-4-(methoxymethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162077228
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
1-ethyl-2-(2-fluoro-4-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160771850
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158191537
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1-bromo-2-(difluoromethyl)-4-propoxybenzene
CID 154815131
5-chloro-2-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 157452947
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
3-chloro-1-ethyl-6-[2-fluoro-4-(2-methoxyethoxy)phenyl]-2-methylidenepyridine
CID 159372256
5-bromo-1-ethyl-6-methylidene-2-(2,4,6-trifluorophenyl)-3H-pyridin-3-ide;yttrium
CID 160701874
2-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-6-propoxynaphthalene
CID 129226020
3-fluoro-4-(4-propoxyphenyl)phenol
CID 83130933

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (CID 159017015) is 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is C=C1C(Br)=C[C-]=C(c2ccc(OCCC)cc2F)N1C.[Y].
What is the InChIKey of 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is LOWOSFIAOJRQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFNO.Y/c1-4-9-20-12-5-6-13(15(18)10-12)16-8-7-14(17)11(2)19(16)3;/h5-7,10H,2,4,9H2,1,3H3;/q-1;.
What are the key properties of 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 426.12 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-fluoro-4-propoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 159017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).