Chemical ID: 4153322

CC(C)(C)c1ccc(cc1)C(=O)OCCN2C(=O)c3ccccc3C2=O
Chemical ID:
4153322
Name [?]:
2-(1,3-dioxoisoindolin-2-yl)ethyl 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)OCCN2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C21H21NO4/c1-21(2,3)15-10-8-14(9-11-15)20(25)26-13-12-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,22,20,23,7,9,6,10,15,14,8,5,19,24,17,25,11,2,16,18,26,12,13/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)/rA:26nCCCCCCCCCCCOOCCNCOCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s16s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.2068
Area:565.153
Solvation:-2.92202
Coulombic:-48.8656
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:351.396
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.7
LogP (Chemaxon):3.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue