Geometry & MOs

Info

ID:	43860
PubChem CID:	10321896
Reduced:	NO3C24H28 (1)
Stoich.:	AB3C24D28 (1)
Weight, g/mol:	458.114122
ΔH_f, kcal/mol:	-38.33
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113016
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate

Drug info:

PubChemData

Smile

C[N+]1(CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O)CC5=CC=CC=C5

DOS

IR

Vibrations