Chemical ID: 6706799

Cc1ccccc1Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue