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Chemical ID: 5722630
Chemical ID:
5722630
Name [?]:
2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1cccc(c1Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C)C
InChi [?]:
InChI=1/C23H23NO3/c1-14-6-5-9-19-20(14)23(26)24(22(19)25)17-10-12-18(13-11-17)27-21-15(2)7-4-8-16(21)3/h4-8,10-14,19-20H,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:26,1,27,4,20,21,3,5,19,11,13,10,14,22,2,6,12,9,18,23,7,16,24,15,17,25,8/E:(2,3)(7,8)(10,11)(12,13)(15,16)/rA:27cCCCCCCCOCCCCCCNCOCCCCCCCOCC/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;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.8641 |
Area: | 552.244 |
Solvation: | -2.94194 |
Coulombic: | -34.2688 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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