ChemDB: Chemical Search
Download
Chemical ID: 6382324
Chemical ID:
6382324
Name [?]:
4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1cccc(c1)Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C
InChi [?]:
InChI=1/C22H21NO3/c1-14-5-3-7-18(13-14)26-17-11-9-16(10-12-17)23-21(24)19-8-4-6-15(2)20(19)22(23)25/h3-7,9-13,15,19-20H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,4,20,3,21,5,19,11,13,10,14,7,2,22,12,9,6,18,23,16,24,15,17,25,8/E:(9,10)(11,12)/rA:26cCCCCCCCOCCCCCCNCOCCCCCCCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.4315 |
Area: | 539.656 |
Solvation: | -3.05989 |
Coulombic: | -34.1285 |
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: | 4.03 |
LogP (Chemaxon): | 4.23 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|