ChemDB: Chemical Search
Download
Chemical ID: 4898911
Chemical ID:
4898911
Name [?]:
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-6-yl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccc(c(c3OC)OC)OC)C2=O
InChi [?]:
InChI=1/C23H24O7/c1-23(2,3)22(25)29-14-8-9-15-17(12-14)30-18(19(15)24)11-13-7-10-16(26-4)21(28-6)20(13)27-5/h7-12H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,24,26,18,9,10,19,16,13,17,8,11,20,12,15,29,22,21,5,2,30,6,27,23,25,7,14/E:(1,2,3)/rA:30nCCCCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s20;s27;s11s15;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0105 |
Area: | 643.219 |
Solvation: | -6.07002 |
Coulombic: | -59.1341 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.93 |
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 |
---|