Geometry & MOs

Info

ID:	223669
PubChem CID:	85335395
Reduced:	NSCl2O5H19C22 (1)
Stoich.:	ABC2D5E19F22 (1)
Weight, g/mol:	481.186478
ΔH_f, kcal/mol:	-113.2
Dipole, Da:	3.73
IP(EA), eV:	-8.52(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC=C(C1=CC=CC=C1COC2=C(SC(=N2)C3=C(C=C(C=C3)Cl)Cl)OC)C(=O)OC

DOS

IR

Vibrations