ChemDB: Chemical Search
Download
Chemical ID: 7039868
Chemical ID:
7039868
Name [?]:
[2-methoxy-4-(3-oxo-3-phenyl-prop-1-enyl)-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H22O6/c1-28-21-14-11-19(16-24(21)30-3)25(27)31-22-13-10-17(15-23(22)29-2)9-12-20(26)18-7-5-4-6-8-18/h4-16H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,10,29,28,30,27,31,22,16,5,23,15,4,18,7,17,26,6,24,3,14,19,8,11,25,12,2,20,9,13/E:(5,6)(7,8)/rA:31nCOCCCCCCOCCOOCCCCCCOCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22O6 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48689 |
Area: | 675.898 |
Solvation: | -7.41055 |
Coulombic: | -51.8794 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.48 |
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 |
---|