ChemDB: Chemical Search
Download
Chemical ID: 4400729
Chemical ID:
4400729
Name [?]:
3-benzo[1,3]dioxol-5-yl-2,6-diethyl-7-isopropoxy-chromen-4-one
SMILES [?]:
CCc1cc2c(cc1OC(C)C)oc(c(c2=O)c3ccc4c(c3)OCO4)CC
InChi [?]:
InChI=1/C23H24O5/c1-5-14-9-16-20(11-19(14)27-13(3)4)28-17(6-2)22(23(16)24)15-7-8-18-21(10-15)26-12-25-18/h7-11,13H,5-6,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,11,12,2,27,19,20,4,23,7,25,10,3,18,5,14,21,8,6,22,15,16,17,26,24,9,13/E:(3,4)/rA:28nCCCCCCCCOCCCOCCCOCCCCCCOCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s10;s6;s13;d14;s5s15;d16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s14;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1405 |
Area: | 588.299 |
Solvation: | -4.56703 |
Coulombic: | -40.4344 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.27 |
LogP (Chemaxon): | 5.39 |
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 |
---|