Chemical ID: 5722630

Cc1cccc(c1Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C)C
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

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