Geometry & MOs

Info

ID:	53232
PubChem CID:	14709833
Reduced:	NO5C30H39 (1)
Stoich.:	AB5C30D39 (1)
Weight, g/mol:	499.235873
ΔH_f, kcal/mol:	-188.27
Dipole, Da:	7.39
IP(EA), eV:	-9.35(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(R)-cyano(pentanoyloxy)methyl]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)[C@H](C#N)OC(=O)[C@@H](C)CC

DOS

IR

Vibrations