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Chemical ID: 5781825
Chemical ID:
5781825
Name [?]:
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(c(c3OC)OC)OC
InChi [?]:
InChI=1/C29H30O6/c1-29(2,3)22-13-7-21(8-14-22)28(31)35-23-15-9-19(10-16-23)24(30)17-11-20-12-18-25(32-4)27(34-6)26(20)33-5/h7-18H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,35,31,33,7,9,16,18,23,25,6,10,15,19,22,26,17,24,8,5,14,20,27,29,28,11,2,21,12,34,30,32,13/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/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;s29;s30;s28;s32;s27;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0803 |
Area: | 737.68 |
Solvation: | -6.36169 |
Coulombic: | -54.0358 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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