Chemical ID: 6382324

Cc1cccc(c1)Oc2ccc(cc2)N3C(=O)C4CC=CC(C4C3=O)C
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

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