1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium

C19H16F2NOY- — CID 158178771

IUPAC1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
SMILESC#CC1=C[C-]=C(c2ccc(OCC=C)cc2)N(CC(F)F)C1=C.[Y]
InChIInChI=1S/C19H16F2NO.Y/c1-4-12-23-17-9-6-16(7-10-17)18-11-8-15(5-2)14(3)22(18)13-19(20)21;/h2,4,6-10,19H,1,3,12-13H2;/q-1;
InChIKeyWYEYQYHUBWDURW-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.05
Rot. Bonds6

About 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium

1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium (PubChem CID 158178771) has the molecular formula C19H16F2NOY- and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
PubChem CID158178771
Molecular FormulaC19H16F2NOY-
Molecular Weight401.25 g/mol
Exact Mass401.03
IUPAC Name1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
SMILESC#CC1=C[C-]=C(c2ccc(OCC=C)cc2)N(CC(F)F)C1=C.[Y]
InChIInChI=1S/C19H16F2NO.Y/c1-4-12-23-17-9-6-16(7-10-17)18-11-8-15(5-2)14(3)22(18)13-19(20)21;/h2,4,6-10,19H,1,3,12-13H2;/q-1;
InChIKeyWYEYQYHUBWDURW-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-difluoroethoxy)phenyl]-1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158732629
1-(2,2-difluoroethyl)-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium
CID 160616384
5-chloro-1-(2,2-difluoroethyl)-2-(4-ethoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162149494
1-(2,2-difluoroethyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160689185
1-(2,2-difluoroethyl)-5-iodo-6-methylidene-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyridin-3-ide;yttrium
CID 162146799
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158191537
1-(2,2-difluoroethyl)-5-iodo-2-[4-(3-methoxypropoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 160772540
5-ethynyl-2-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158289970
5-ethynyl-2-(4-methoxyphenyl)-1-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159260116
1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene
CID 160738690
4-[1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-id-2-yl]phenol;yttrium
CID 158882257
5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159978978

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium (CID 158178771) is 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium is C#CC1=C[C-]=C(c2ccc(OCC=C)cc2)N(CC(F)F)C1=C.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium?
The InChIKey is WYEYQYHUBWDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2NO.Y/c1-4-12-23-17-9-6-16(7-10-17)18-11-8-15(5-2)14(3)22(18)13-19(20)21;/h2,4,6-10,19H,1,3,12-13H2;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium?
1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium has a molecular weight of 401.25 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-(4-prop-2-enoxyphenyl)-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 158178771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).