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Chemical ID: 6706799
Chemical ID:
6706799
Name [?]:
4-methyl-2-[4-(2-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccccc1Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C
InChi [?]:
InChI=1/C22H21NO3/c1-14-6-3-4-9-19(14)26-17-12-10-16(11-13-17)23-21(24)18-8-5-7-15(2)20(18)22(23)25/h3-7,9-13,15,18,20H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,4,5,20,3,21,19,6,11,13,10,14,2,22,12,9,18,7,23,16,24,15,17,25,8/E:(10,11)(12,13)/rA:26cCCCCCCCOCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.3895 |
Area: | 535.981 |
Solvation: | -3.01007 |
Coulombic: | -34.2683 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 347.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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