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Chemical ID: 6891726
Chemical ID:
6891726
Name [?]:
benzyl 1,3-dioxo-2-sec-butyl-isoindoline-5-carboxylate
SMILES [?]:
CCC(C)N1C(=O)c2ccc(cc2C1=O)C(=O)OCc3ccccc3
InChi [?]:
InChI=1/C20H19NO4/c1-3-13(2)21-18(22)16-10-9-15(11-17(16)19(21)23)20(24)25-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,23,22,24,21,25,10,9,12,19,3,20,11,8,13,6,14,16,5,7,15,17,18/E:(5,6)(7,8)/rA:25cCCCCNCOCCCCCCCOCOOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s11;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO4 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0096 |
Area: | 562.221 |
Solvation: | -3.0459 |
Coulombic: | -48.3633 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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