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Chemical ID: 4515961
Chemical ID:
4515961
Name [?]:
[4-[1-methyl-1-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]-ethyl]phenyl] 2-(2-methylphenoxy)acetate
SMILES [?]:
Cc1ccccc1OCC(=O)Oc2ccc(cc2)C(C)(C)c3ccc(cc3)OC(=O)COc4ccccc4C
InChi [?]:
InChI=1/C33H32O6/c1-23-9-5-7-11-29(23)36-21-31(34)38-27-17-13-25(14-18-27)33(3,4)26-15-19-28(20-16-26)39-32(35)22-37-30-12-8-6-10-24(30)2/h5-20H,21-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,20,21,4,36,5,35,3,37,6,34,15,17,23,27,14,18,24,26,9,31,2,38,16,22,13,25,7,33,10,29,19,11,30,8,32,12,28/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)(34,35)(36,37)(38,39)/rA:39nCCCCCCCOCCOOCCCCCCCCCCCCCCCOCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;s32;s33;d34;s35;d36;d33s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H32O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2635 |
Area: | 825.77 |
Solvation: | -6.38073 |
Coulombic: | -56.8303 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 524.604 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 7.62 |
LogP (Chemaxon): | 8.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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