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Chemical ID: 4517387
Chemical ID:
4517387
Name [?]:
[2-methyl-4-[1-methyl-1-[3-methyl-4-(4-tert-butylbenzoyl)oxy-phenyl]-ethyl]-phenyl] 4-tert-butylbenzoate
SMILES [?]:
Cc1cc(ccc1OC(=O)c2ccc(cc2)C(C)(C)C)C(C)(C)c3ccc(c(c3)C)OC(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C39H44O4/c1-25-23-31(19-21-33(25)42-35(40)27-11-15-29(16-12-27)37(3,4)5)39(9,10)32-20-22-34(26(2)24-32)43-36(41)28-13-17-30(18-14-28)38(6,7)8/h11-24H,1-10H3
InChi Info:
AuxInfo=1/0/N:1,30,18,19,20,41,42,43,22,23,12,16,35,39,13,15,36,38,5,25,6,26,3,29,2,28,11,34,14,37,4,24,7,27,9,32,17,40,21,10,33,8,31/E:(1,2)(3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(40,41)(42,43)/rA:43nCCCCCCCOCOCCCCCCCCCCCCCCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s4;s21;s21;s21;s24;d25;s26;d27;d24s28;s28;s27;s31;d32;s32;s34;d35;s36;d37;d34s38;s37;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C39H44O4 |
All Atoms: | 43 |
Heavy Atoms: | 43 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 20.132 |
Area: | 888.354 |
Solvation: | -2.07686 |
Coulombic: | -47.5552 |
Bond Count [?]
All: | 46 |
Single: | 32 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 576.764 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 11.16 |
LogP (Chemaxon): | 11.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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