(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium

C18H16F2NO2Y- — CID 59094613

IUPAC(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium
SMILESC/C(=C\NC(CO)c1ccccc1)C(=O)c1c[c-]cc(F)c1F.[Y]
InChIInChI=1S/C18H16F2NO2.Y/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13;/h2-4,6-10,16,21-22H,11H2,1H3;/q-1;/b12-10+;
InChIKeyHBNXVRINZCEZRZ-VHPXAQPISA-N
MW405.23 g/mol
LogP3.17
Rot. Bonds6

About (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium

(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium (PubChem CID 59094613) has the molecular formula C18H16F2NO2Y- and a molecular weight of 405.23 g/mol. Its IUPAC name is (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium.

Molecular Properties

Compound Name(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium
PubChem CID59094613
Molecular FormulaC18H16F2NO2Y-
Molecular Weight405.23 g/mol
Exact Mass405.02
IUPAC Name(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium
SMILESC/C(=C\NC(CO)c1ccccc1)C(=O)c1c[c-]cc(F)c1F.[Y]
InChIInChI=1S/C18H16F2NO2.Y/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13;/h2-4,6-10,16,21-22H,11H2,1H3;/q-1;/b12-10+;
InChIKeyHBNXVRINZCEZRZ-VHPXAQPISA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
2,5-Bis[4-(methylaminoethanol)benzylidene] cyclopentanone (13)
CID 76401533
(2R,3R)-3-hydroxy-2-phenyl-2,3-dihydro-1H-pyridin-4-one
CID 72713063
(2R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)hexan-1-ol
CID 122585267
(1R,2S)-1-fluoro-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 71213732
(3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-1-one
CID 11616992
(2R)-3,3,3-trifluoro-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-methylpropan-1-ol
CID 16083866
(4R)-5,5,5-trifluoro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentan-2-one
CID 24950981
(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one
CID 10943622
(2S,3S)-1,1,1-trifluoro-3-phenyl-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 10662655
4,4-difluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-methyltridecan-5-one
CID 101378313
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 10115168

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium?
The IUPAC name of (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium (CID 59094613) is (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium.
What is the SMILES notation for (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium?
The canonical SMILES for (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium is C/C(=C\NC(CO)c1ccccc1)C(=O)c1c[c-]cc(F)c1F.[Y].
What is the InChIKey of (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium?
The InChIKey is HBNXVRINZCEZRZ-VHPXAQPISA-N. The full InChI is InChI=1S/C18H16F2NO2.Y/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13;/h2-4,6-10,16,21-22H,11H2,1H3;/q-1;/b12-10+;.
What are the key properties of (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium?
(E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium has a molecular weight of 405.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-difluorobenzene-5-id-1-yl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one;yttrium is sourced from PubChem (CID 59094613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).