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Chemical ID: 7040136
Chemical ID:
7040136
Name [?]:
[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C28H28O5/c1-28(2,3)22-12-8-21(9-13-22)27(30)33-23-14-10-20(11-15-23)24(29)16-6-19-7-17-25(31-4)26(18-19)32-5/h6-18H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,31,23,25,7,9,16,18,6,10,15,19,22,26,29,24,17,8,5,14,20,27,28,11,2,21,12,32,30,13/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCCCCCOOCCCCCCCOCCCCCCCCOCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28O5 |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.807 |
Area: | 726.397 |
Solvation: | -6.35294 |
Coulombic: | -45.4567 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 444.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.73 |
LogP (Chemaxon): | 6.36 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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