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Chemical ID: 4153322
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
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Experimental Annotations
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Descriptor Annotations
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