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Chemical ID: 6883614
Chemical ID:
6883614
Name [?]:
p-tolylmethyl 2-isopropyl-1,3-dioxo-isoindoline-5-carboxylate
SMILES [?]:
Cc1ccc(cc1)COC(=O)c2ccc3c(c2)C(=O)N(C3=O)C(C)C
InChi [?]:
InChI=1/C20H19NO4/c1-12(2)21-18(22)16-9-8-15(10-17(16)19(21)23)20(24)25-11-14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,3,7,4,6,13,14,17,8,23,2,5,12,15,16,21,18,10,20,22,19,11,9/E:(1,2)(4,5)(6,7)/rA:25nCCCCCCCCOCOCCCCCCCONCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15s20;d21;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO4 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.065 |
Area: | 565.781 |
Solvation: | -3.0795 |
Coulombic: | -47.7308 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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