Chemical ID: 7040136

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(c(c3)OC)OC
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

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Experimental Annotations

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Descriptor Annotations

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