Chemical ID: 4384472

Cc1ccc(cc1)Oc2ccc(cc2Cl)N3C(=O)C4CC=CCC4C3=O
Chemical ID:
4384472
Name [?]:
2-[3-chloro-4-(4-methylphenoxy)-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2Cl)N3C(=O)C4CC=CCC4C3=O
InChi [?]:
InChI=1/C21H18ClNO3/c1-13-6-9-15(10-7-13)26-19-11-8-14(12-18(19)22)23-20(24)16-4-2-3-5-17(16)21(23)25/h2-3,6-12,16-17H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,3,7,11,4,6,10,13,2,12,5,19,24,14,9,17,25,15,16,18,26,8/E:(2,3)(4,5)(6,7)(9,10)(16,17)(20,21)(24,25)/rA:26cCCCCCCCOCCCCCCClNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;d17;s17;s19;s20;d21;s22;s19s23;s16s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18ClNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:10.6505
Area:552.246
Solvation:-3.1557
Coulombic:-33.9437
Bond Count [?]
All:29
Single:20
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:367.825
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.15
LogP (Chemaxon):4.42

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Descriptor Annotations

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