Geometry & MOs

Info

ID:

298663

PubChem CID:

117653711

Reduced:

ON3H35C53 (1)

Stoich.:

AB3C35D53 (1)

Weight, g/mol:

456.251189

ΔHf, kcal/mol:

317.19

Dipole, Da:

3.31

IP(EA), eV:

 -7.78(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[4-[3-[4-(2-ethoxy-2-oxoethoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)C4(C5=C(N3C6=NC(=CC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C(C=C5)C9=CC=CC=C9)C1=CC=CC=C1OC1=CC=CC=C41

DOS

IR

Vibrations