Geometry & MOs

Info

ID:	82527
PubChem CID:	49856139
Reduced:	ClFN3O4H27C32 (1)
Stoich.:	ABC3D4E27F32 (1)
Weight, g/mol:	587.144569
ΔH_f, kcal/mol:	-88.54
Dipole, Da:	5.52
IP(EA), eV:	-8.66(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E)-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]thiophen-2-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C=C/C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

DOS

IR

Vibrations