Geometry & MOs

Info

ID:	301152
PubChem CID:	123060273
Reduced:	BrNO5H26C28 (1)
Stoich.:	ABC5D26E28 (1)
Weight, g/mol:	547.176165
ΔH_f, kcal/mol:	-110.92
Dipole, Da:	8.65
IP(EA), eV:	-8.82(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[(3E)-2-(4-chlorophenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

CCCOC1=CC=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)C3=CC=C(C=C3)Br)C4=CC(=CC=C4)OCC)/O

DOS

IR

Vibrations