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Chemical ID: 7040342
Chemical ID:
7040342
Name [?]:
[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C29H30O6/c1-29(2,3)22-12-8-21(9-13-22)28(31)35-23-14-10-20(11-15-23)24(30)16-7-19-17-25(32-4)27(34-6)26(18-19)33-5/h7-18H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,31,35,33,23,7,9,16,18,6,10,15,19,22,29,25,24,17,8,5,14,20,28,26,27,11,2,21,12,30,34,32,13/E:(1,2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(17,18)(25,26)(32,33)/rA:35nCCCCCCCCCCCOOCCCCCCCOCCCCCCCCOCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30O6 |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3717 |
Area: | 756.523 |
Solvation: | -7.54135 |
Coulombic: | -52.5688 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 474.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.51 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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