Chemical ID: 6919601

CCCCCOC(=O)COc1cc(c(cc1Cl)F)N2C(=O)C3=C(C2=O)CCCC3
Chemical ID:
6919601
Name [?]:
pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetate
SMILES [?]:
CCCCCOC(=O)COc1cc(c(cc1Cl)F)N2C(=O)C3=C(C2=O)CCCC3
InChi [?]:
InChI=1/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,27,28,4,26,29,5,15,12,9,23,22,16,14,13,11,7,24,20,17,18,19,8,25,21,6,10/E:(4,5)(7,8)(13,14)(20,21)(26,27)/rA:29nCCCCCOCOCOCCCCCCClFNCOCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s13;s19;d20;s20;d22;s19s23;d24;s23;s26;s27;s22s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23ClFNO5
All Atoms:52
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.8108
Area:662.329
Solvation:-5.7474
Coulombic:-55.2151
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:423.862
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.23
LogP (Chemaxon):3.7

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Descriptor Annotations

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