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Chemical ID: 6919601
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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