Geometry & MOs

Info

ID:	53226
PubChem CID:	14709821
Reduced:	NO4C29H31 (1)
Stoich.:	AB4C29D31 (1)
Weight, g/mol:	415.178358
ΔH_f, kcal/mol:	-95.22
Dipole, Da:	6.46
IP(EA), eV:	-8.9(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[cyano(hydroxy)methyl]phenyl] 4-[4-(2-methylbutoxy)phenyl]benzoate

Drug info:

PubChemData

Smile

CCCCCC[C@@H](C)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)[C@H](C#N)O

DOS

IR

Vibrations