ChemDB: Chemical Search
Download
Chemical ID: 4149034
Chemical ID:
4149034
Name [?]:
benzyl 2-[3-(4-methoxyphenoxy)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
COc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC(=O)OCc4ccccc4
InChi [?]:
InChI=1/C25H20O7/c1-28-18-7-9-19(10-8-18)32-23-15-30-22-13-20(11-12-21(22)25(23)27)29-16-24(26)31-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,28,32,4,8,5,7,16,17,14,26,11,22,27,3,6,15,18,13,10,23,19,24,20,2,21,12,25,9/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCOCCCCCCOCCOCCCCCCCOOCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83768 |
Area: | 680.147 |
Solvation: | -7.166 |
Coulombic: | -58.953 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.44 |
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 |
---|