Chemical ID: 6891726

CCC(C)N1C(=O)c2ccc(cc2C1=O)C(=O)OCc3ccccc3
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

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Descriptor Annotations

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