ChemDB: Chemical Search
Download
Chemical ID: 5741554
Chemical ID:
5741554
Name [?]:
2-(1,3-dioxoisoindolin-2-yl)ethyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1OC)C=CC(=O)OCCN2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C21H19NO6/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(23)28-12-11-22-20(24)15-5-3-4-6-16(15)21(22)25/h3-10,13H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,24,22,25,5,11,4,12,17,16,7,6,21,26,3,8,13,19,27,18,14,20,28,2,9,15/E:(3,4)(5,6)(15,16)(20,21)(24,25)/rA:28nCOCCCCCCOCCCCOOCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90732 |
Area: | 593.905 |
Solvation: | -6.94031 |
Coulombic: | -60.1024 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.13 |
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 |
---|