ChemDB: Chemical Search
Download
Chemical ID: 6486175
Chemical ID:
6486175
Name [?]:
[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C26H24O3/c1-26(2,3)22-14-12-21(13-15-22)25(28)29-23-16-9-19(10-17-23)11-18-24(27)20-7-5-4-6-8-20/h4-18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,26,28,25,29,16,18,20,7,9,6,10,15,19,21,17,24,8,5,14,22,11,2,23,12,13/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/rA:29nCCCCCCCCCCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9884 |
Area: | 633.967 |
Solvation: | -2.86076 |
Coulombic: | -32.926 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.467 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.17 |
LogP (Chemaxon): | 6.87 |
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 |
---|