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Chemical ID: 6655044
Chemical ID:
6655044
Name [?]:
[4-[1-(4-benzoyloxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenyl] benzoate
SMILES [?]:
Cc1cc(ccc1OC(=O)c2ccccc2)C(C)(C)c3ccc(c(c3)C)OC(=O)c4ccccc4
InChi [?]:
InChI=1/C31H28O4/c1-21-19-25(15-17-27(21)34-29(32)23-11-7-5-8-12-23)31(3,4)26-16-18-28(22(2)20-26)35-30(33)24-13-9-6-10-14-24/h5-20H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,18,19,14,33,13,15,32,34,12,16,31,35,5,21,6,22,3,25,2,24,11,30,4,20,7,23,9,28,17,10,29,8,27/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)(32,33)(34,35)/rA:35nCCCCCCCOCOCCCCCCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s4;s17;s17;s17;s20;d21;s22;d23;d20s24;s24;s23;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.9801 |
Area: | 723.083 |
Solvation: | -2.09701 |
Coulombic: | -46.2948 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.79 |
LogP (Chemaxon): | 8.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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