Geometry & MOs

Info

ID:	395774
PubChem CID:	135026490
Reduced:	NO6C27H29 (1)
Stoich.:	AB6C27D29 (1)
Weight, g/mol:	454.129549
ΔH_f, kcal/mol:	-154.24
Dipole, Da:	5.77
IP(EA), eV:	-8.48(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(E)-2-(5-nitro-1,3-dioxan-5-yl)ethenyl]phenoxy]butanenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C=CC(=C2)/C=C/C(CC=C)(C(=O)OC)C(=O)OC)OCCCC#N

DOS

IR

Vibrations