Geometry & MOs

Info

ID:	53225
PubChem CID:	14709820
Reduced:	NO4C29H31 (1)
Stoich.:	AB4C29D31 (1)
Weight, g/mol:	457.225308
ΔH_f, kcal/mol:	-97.59
Dipole, Da:	9.23
IP(EA), eV:	-8.93(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(R)-cyano(hydroxy)methyl]phenyl] 4-[4-[(2R)-octan-2-yl]oxyphenyl]benzoate

Drug info:

PubChemData

Smile

CCCCCCC(C)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(C#N)O

DOS

IR

Vibrations