ChemDB: Chemical Search
Download
Chemical ID: 7040343
Chemical ID:
7040343
Name [?]:
[4-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C29H30O6/c1-29(2,3)21-11-9-20(10-12-21)28(31)35-25-16-8-19(17-27(25)34-6)7-15-24(30)23-14-13-22(32-4)18-26(23)33-5/h7-18H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,35,33,21,22,16,7,9,6,10,28,27,23,15,18,30,17,8,5,29,26,24,14,31,19,11,2,25,12,34,32,20,13/E:(1,2,3)(9,10)(11,12)/rA:35nCCCCCCCCCCCOOCCCCCCOCCCCOCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30O6 |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4425 |
Area: | 753.235 |
Solvation: | -7.38834 |
Coulombic: | -51.604 |
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: | 6.64 |
LogP (Chemaxon): | 6.11 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|