Geometry & MOs

Info

ID:

301200

PubChem CID:

123069133

Reduced:

NO6C33H37 (1)

Stoich.:

AB6C33D37 (1)

Weight, g/mol:

540.226037

ΔHf, kcal/mol:

-179.49

Dipole, Da:

5.58

IP(EA), eV:

 -8.51(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3E)-2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=C(C=CC(=C3)C)OC)\O)/C(=O)C(=O)N2C4=C(C=C(C=C4)C)C)OCC

DOS

IR

Vibrations