ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile

C17H19FN2O4 — CID 21203093

IUPACethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile
SMILESCCO.N#C/C(=C\C(=O)c1ccc(F)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C15H13FN2O3.C2H6O/c16-13-3-1-11(2-4-13)14(19)9-12(10-17)15(20)18-5-7-21-8-6-18;1-2-3/h1-4,9H,5-8H2;3H,2H2,1H3/b12-9+;
InChIKeyKQUJHTDQMLSMNM-NBYYMMLRSA-N
MW334.35 g/mol
LogP1.32
Rot. Bonds3

About ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile

ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile (PubChem CID 21203093) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile.

Molecular Properties

Compound Nameethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile
PubChem CID21203093
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Nameethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile
SMILESCCO.N#C/C(=C\C(=O)c1ccc(F)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C15H13FN2O3.C2H6O/c16-13-3-1-11(2-4-13)14(19)9-12(10-17)15(20)18-5-7-21-8-6-18;1-2-3/h1-4,9H,5-8H2;3H,2H2,1H3/b12-9+;
InChIKeyKQUJHTDQMLSMNM-NBYYMMLRSA-N
XLogP1.32
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile?
The IUPAC name of ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile (CID 21203093) is ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile.
What is the SMILES notation for ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile?
The canonical SMILES for ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile is CCO.N#C/C(=C\C(=O)c1ccc(F)cc1)C(=O)N1CCOCC1.
What is the InChIKey of ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile?
The InChIKey is KQUJHTDQMLSMNM-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H13FN2O3.C2H6O/c16-13-3-1-11(2-4-13)14(19)9-12(10-17)15(20)18-5-7-21-8-6-18;1-2-3/h1-4,9H,5-8H2;3H,2H2,1H3/b12-9+;.
What are the key properties of ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile?
ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile has a molecular weight of 334.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(E)-4-(4-fluorophenyl)-2-(morpholine-4-carbonyl)-4-oxobut-2-enenitrile is sourced from PubChem (CID 21203093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).