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Chemical ID: 6318113
Chemical ID:
6318113
Name [?]:
2-[4-(2-isopropyl-5-methyl-phenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc(c(c1)Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C)C(C)C
InChi [?]:
InChI=1/C25H27NO3/c1-15(2)20-13-8-16(3)14-22(20)29-19-11-9-18(10-12-19)26-24(27)21-7-5-6-17(4)23(21)25(26)28/h5-6,8-15,17,21,23H,7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:28,29,1,26,20,21,19,3,11,13,10,14,4,7,27,2,22,12,9,5,18,6,23,16,24,15,17,25,8/E:(1,2)(9,10)(11,12)/rA:29cCCCCCCCOCCCCCCNCOCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;s22;s5;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.0735 |
Area: | 603.036 |
Solvation: | -3.00244 |
Coulombic: | -34.7774 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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