Geometry & MOs

Info

ID:	143832
PubChem CID:	53267373
Reduced:	BrFN2O6H20C24 (1)
Stoich.:	ABC2D6E20F24 (1)
Weight, g/mol:	619.07611
ΔH_f, kcal/mol:	-117.51
Dipole, Da:	3.84
IP(EA), eV:	-8.93(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)/C=C/C2=CC(=C(C(=C2)Br)OCC3=CC=CC=C3F)OC)[N+](=O)[O-]

DOS

IR

Vibrations