(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium

C14H14F2NOY- — CID 59094578

IUPAC(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium
SMILESC=CC(C)N/C=C(\C)C(=O)c1c[c-]cc(F)c1F.[Y]
InChIInChI=1S/C14H14F2NO.Y/c1-4-10(3)17-8-9(2)14(18)11-6-5-7-12(15)13(11)16;/h4,6-8,10,17H,1H2,2-3H3;/q-1;/b9-8+;
InChIKeyODJGEDDURFNIGO-HRNDJLQDSA-N
MW339.17 g/mol
LogP3.01
Rot. Bonds5

About (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium

(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium (PubChem CID 59094578) has the molecular formula C14H14F2NOY- and a molecular weight of 339.17 g/mol. Its IUPAC name is (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium.

Molecular Properties

Compound Name(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium
PubChem CID59094578
Molecular FormulaC14H14F2NOY-
Molecular Weight339.17 g/mol
Exact Mass339.01
IUPAC Name(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium
SMILESC=CC(C)N/C=C(\C)C(=O)c1c[c-]cc(F)c1F.[Y]
InChIInChI=1S/C14H14F2NO.Y/c1-4-10(3)17-8-9(2)14(18)11-6-5-7-12(15)13(11)16;/h4,6-8,10,17H,1H2,2-3H3;/q-1;/b9-8+;
InChIKeyODJGEDDURFNIGO-HRNDJLQDSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium?
The IUPAC name of (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium (CID 59094578) is (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium.
What is the SMILES notation for (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium?
The canonical SMILES for (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium is C=CC(C)N/C=C(\C)C(=O)c1c[c-]cc(F)c1F.[Y].
What is the InChIKey of (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium?
The InChIKey is ODJGEDDURFNIGO-HRNDJLQDSA-N. The full InChI is InChI=1S/C14H14F2NO.Y/c1-4-10(3)17-8-9(2)14(18)11-6-5-7-12(15)13(11)16;/h4,6-8,10,17H,1H2,2-3H3;/q-1;/b9-8+;.
What are the key properties of (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium?
(E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium has a molecular weight of 339.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(but-3-en-2-ylamino)-1-(2,3-difluorobenzene-5-id-1-yl)-2-methylprop-2-en-1-one;yttrium is sourced from PubChem (CID 59094578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).