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Chemical ID: 5745565
Chemical ID:
5745565
Name [?]:
[2-(4-bromophenyl)-2-oxo-ethyl] 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-hydroxy-benzoate
SMILES [?]:
c1cc(ccc1C(=O)COC(=O)c2cc(ccc2O)N3C(=O)C4CC=CCC4C3=O)Br
InChi [?]:
InChI=1/C23H18BrNO6/c24-14-7-5-13(6-8-14)20(27)12-31-23(30)18-11-15(9-10-19(18)26)25-21(28)16-3-1-2-4-17(16)22(25)29/h1-2,5-11,16-17,26H,3-4,12H2
InChi Info:
AuxInfo=1/0/N:25,26,24,27,1,5,2,4,16,17,14,9,6,3,15,23,28,13,18,7,21,29,11,31,20,19,8,22,30,12,10/E:(1,2)(3,4)(5,6)(7,8)(16,17)(21,22)(28,29)/rA:31cCCCCCCCOCOCOCCCCCCONCOCCCCCCCOBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s15;s20;d21;s21;s23;s24;d25;s26;s23s27;s20s28;d29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrNO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0085 |
Area: | 637.265 |
Solvation: | -5.92315 |
Coulombic: | -67.59 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 484.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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